期刊文献+
共找到55,854篇文章
< 1 2 250 >
每页显示 20 50 100
Interpretable Machine Learning-Assisted High-Throughput Screening for Understanding NRR Electrocatalyst Performance Modulation between Active Center and C-N Coordination
1
作者 Jinxin Sun Anjie Chen +7 位作者 Junming Guan Ying Han Yongjun Liu Xianghong Niu Maoshuai He Li Shi Jinlan Wang Xiuyun Zhang 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第5期263-271,共9页
Understanding the correlation between the fundamental descriptors and catalytic performance is meaningful to guide the design of high-performance electrochemical catalysts.However,exploring key factors that affect cat... Understanding the correlation between the fundamental descriptors and catalytic performance is meaningful to guide the design of high-performance electrochemical catalysts.However,exploring key factors that affect catalytic performance in the vast catalyst space remains challenging for people.Herein,to accurately identify the factors that affect the performance of N2 reduction,we apply interpretable machine learning(ML)to analyze high-throughput screening results,which is also suited to other surface reactions in catalysis.To expound on the paradigm,33 promising catalysts are screened from 168 carbon-supported candidates,specifically single-atom catalysts(SACs)supported by a BC_(3)monolayer(TM@V_(B/C)-N_(n)=_(0-3)-BC_(3))via high-throughput screening.Subsequently,the hybrid sampling method and XGBoost model are selected to classify eligible and non-eligible catalysts.Through feature interpretation using Shapley Additive Explanations(SHAP)analysis,two crucial features,that is,the number of valence electrons(N_(v))and nitrogen substitution(N_(n)),are screened out.Combining SHAP analysis and electronic structure calculations,the synergistic effect between an active center with low valence electron numbers and reasonable C-N coordination(a medium fraction of nitrogen substitution)can exhibit high catalytic performance.Finally,six superior catalysts with a limiting potential lower than-0.4 V are predicted.Our workflow offers a rational approach to obtaining key information on catalytic performance from high-throughput screening results to design efficient catalysts that can be applied to other materials and reactions. 展开更多
关键词 electrochemical nitrogen reduction feature engineering high-throughput screening machine learning
下载PDF
光学体表成像设备Catalyst的故障维修案例及日常保养方法
2
作者 彭旭东 张俞 +1 位作者 何垠波 李光俊 《中国医疗设备》 2024年第4期169-173,180,共6页
本文介绍了光学体表成像设备Catalyst HD的工作原理,以及处理常见的硬件和软件故障的方法,并提供了日常维护保养方法。其中,对于硬件故障,利用Catalyst HD系统的MutilZsn软件来判断Catalyst投影器和摄像头故障,对于软件故障方面,探讨了C... 本文介绍了光学体表成像设备Catalyst HD的工作原理,以及处理常见的硬件和软件故障的方法,并提供了日常维护保养方法。其中,对于硬件故障,利用Catalyst HD系统的MutilZsn软件来判断Catalyst投影器和摄像头故障,对于软件故障方面,探讨了Catalyst HD系统在医用直线加速器上常见的Authorization Pending联锁问题的触发原因。本文为科室更好地开展光学体表引导放疗技术,高效地运用好设备提供参考意见。 展开更多
关键词 光学体表引导放射治疗 catalyst 故障维修 维护保养
下载PDF
High-throughput calculations combining machine learning to investigate the corrosion properties of binary Mg alloys 被引量:3
3
作者 Yaowei Wang Tian Xie +4 位作者 Qingli Tang Mingxu Wang Tao Ying Hong Zhu Xiaoqin Zeng 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第4期1406-1418,共13页
Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experi... Magnesium(Mg)alloys have shown great prospects as both structural and biomedical materials,while poor corrosion resistance limits their further application.In this work,to avoid the time-consuming and laborious experiment trial,a high-throughput computational strategy based on first-principles calculations is designed for screening corrosion-resistant binary Mg alloy with intermetallics,from both the thermodynamic and kinetic perspectives.The stable binary Mg intermetallics with low equilibrium potential difference with respect to the Mg matrix are firstly identified.Then,the hydrogen adsorption energies on the surfaces of these Mg intermetallics are calculated,and the corrosion exchange current density is further calculated by a hydrogen evolution reaction(HER)kinetic model.Several intermetallics,e.g.Y_(3)Mg,Y_(2)Mg and La_(5)Mg,are identified to be promising intermetallics which might effectively hinder the cathodic HER.Furthermore,machine learning(ML)models are developed to predict Mg intermetallics with proper hydrogen adsorption energy employing work function(W_(f))and weighted first ionization energy(WFIE).The generalization of the ML models is tested on five new binary Mg intermetallics with the average root mean square error(RMSE)of 0.11 eV.This study not only predicts some promising binary Mg intermetallics which may suppress the galvanic corrosion,but also provides a high-throughput screening strategy and ML models for the design of corrosion-resistant alloy,which can be extended to ternary Mg alloys or other alloy systems. 展开更多
关键词 Mg intermetallics Corrosion property high-throughput Density functional theory Machine learning
下载PDF
Strong synergy between physical and chemical properties:Insight into optimization of atomically dispersed oxygen reduction catalysts 被引量:4
4
作者 Yifan Zhang Linsheng Liu +4 位作者 Yuxuan Li Xueqin Mu Shichun Mu Suli Liu Zhihui Dai 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期36-49,共14页
Atomically dispersed catalysts exhibit significant influence on facilitating the sluggish oxygen reduction reaction(ORR)kinetics with high atom economy,owing to remarkable attributes including nearly 100%atomic utiliz... Atomically dispersed catalysts exhibit significant influence on facilitating the sluggish oxygen reduction reaction(ORR)kinetics with high atom economy,owing to remarkable attributes including nearly 100%atomic utilization and exceptional catalytic functionality.Furthermore,accurately controlling atomic physical properties including spin,charge,orbital,and lattice degrees of atomically dispersed catalysts can realize the optimized chemical properties including maximum atom utilization efficiency,homogenous active centers,and satisfactory catalytic performance,but remains elusive.Here,through physical and chemical insight,we review and systematically summarize the strategies to optimize atomically dispersed ORR catalysts including adjusting the atomic coordination environment,adjacent electronic orbital and site density,and the choice of dual-atom sites.Then the emphasis is on the fundamental understanding of the correlation between the physical property and the catalytic behavior for atomically dispersed catalysts.Finally,an overview of the existing challenges and prospects to illustrate the current obstacles and potential opportunities for the advancement of atomically dispersed catalysts in the realm of electrocatalytic reactions is offered. 展开更多
关键词 Atomically dispersed catalysts Coordination environment Electronic orbitals Inter-site distance effect Oxygen reduction reaction
下载PDF
Transfer learning aided high-throughput computational design of oxygen evolution reaction catalysts in acid conditions
5
作者 Siwen Wang Honghong Lin +5 位作者 Yui Wakabayashi Li Qin Zhou Charles A.Roberts Debasish Banerjee Hongfei Jia Chen Ling 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第5期744-757,I0015,共15页
Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancemen... Sluggish oxygen evolution reaction(OER)in acid conditions is one of the bottlenecks that prevent the wide adoption of proton exchange membrane water electrolyzer for green hydrogen production.Despite recent advancements in developing high-performance catalysts for acid OER,the current electrocatalysts still rely on iridium-and ruthenium-based materials,urging continuous efforts to discover better performance catalysts as well as reduce the usage of noble metals.Pyrochlore structured oxide is a family of potential high-performance acid OER catalysts with a flexible compositional space to tune the electrochemical capabilities.However,exploring the large composition space of pyrochlore compounds demands an imperative approach to enable efficient screening.Here we present a highthroughput screening pipeline that integrates density functional theory calculations and a transfer learning approach to predict the critical properties of pyrochlore compounds.The high-throughput screening recommends three sets of candidates for potential acid OER applications,totaling 61 candidates from 6912 pyrochlore compounds.In addition to 3d-transition metals,p-block metals are identified as promising dopants to improve the catalytic activity of pyrochlore oxides.This work demonstrates not only an efficient approach for finding suitable pyrochlores towards acid OER but also suggests the great compositional flexibility of pyrochlore compounds to be considered as a new materials platform for a variety of applications. 展开更多
关键词 PYROCHLORE Acid OER high-throughput Machine learning
下载PDF
Catalytic effect in lithium metal batteries: From heterogeneous catalyst to homogenous catalyst 被引量:1
6
作者 Haining Fan Xuan-Wen Gao +3 位作者 Hailong Xu Yichun Ding Shi-Xue Dou Wen-Bin Luo 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第3期305-326,I0008,共23页
Lithium metal batteries are regarded as prominent contenders to address the pressing needs owing to the high theoretical capacity.Toward the broader implementation,the primary obstacle lies in the intricate multi-elec... Lithium metal batteries are regarded as prominent contenders to address the pressing needs owing to the high theoretical capacity.Toward the broader implementation,the primary obstacle lies in the intricate multi-electron,multi-step redox reaction associated with sluggish conversion kinetics,subsequently giving rise to a cascade of parasitic issues.In order to smooth reaction kinetics,catalysts are widely introduced to accelerate reaction rate via modulating the energy barrier.Over past decades,a large amount of research has been devoted to the catalyst design and catalytic mechanism exploration,and thus the great progress in electrochemical performance has been realized.Therefore,it is necessary to make a comprehensive review toward key progress in catalyst design and future development pathway.In this review,the basic mechanism of lithium metal batteries is provided along with corresponding advantages and existing challenges detailly described.The main catalysts employed to accelerate cathode reaction with emphasis on their catalytic mechanism are summarized as well.Finally,the rational design and innovative direction toward efficient catalysts are suggested for future application in metal-sulfur/gas battery and beyond.This review is expected to drive and benefit future research on rational catalyst design with multi-parameter synergistic impacts on the activity and stability of next-generation metal battery,thus opening new avenue for sustainable solution to climate change,energy and environmental issues,and the potential industrial economy. 展开更多
关键词 Energy storage and conversion Metal battery Sulfur battery Air battery Catalytic effect Heterogeneous catalyst Homogeneous catalyst
下载PDF
Integrating artificial intelligence and high-throughput phenotyping for crop improvement 被引量:1
7
作者 Mansoor Sheikh Farooq Iqra +3 位作者 Hamadani Ambreen Kumar A Pravin Manzoor Ikra Yong Suk Chung 《Journal of Integrative Agriculture》 SCIE CAS CSCD 2024年第6期1787-1802,共16页
Crop improvement is crucial for addressing the global challenges of food security and sustainable agriculture.Recent advancements in high-throughput phenotyping(HTP)technologies and artificial intelligence(AI)have rev... Crop improvement is crucial for addressing the global challenges of food security and sustainable agriculture.Recent advancements in high-throughput phenotyping(HTP)technologies and artificial intelligence(AI)have revolutionized the field,enabling rapid and accurate assessment of crop traits on a large scale.The integration of AI and machine learning algorithms with HTP data has unlocked new opportunities for crop improvement.AI algorithms can analyze and interpret large datasets,and extract meaningful patterns and correlations between phenotypic traits and genetic factors.These technologies have the potential to revolutionize plant breeding programs by providing breeders with efficient and accurate tools for trait selection,thereby reducing the time and cost required for variety development.However,further research and collaboration are needed to overcome the existing challenges and fully unlock the power of HTP and AI in crop improvement.By leveraging AI algorithms,researchers can efficiently analyze phenotypic data,uncover complex patterns,and establish predictive models that enable precise trait selection and crop breeding.The aim of this review is to explore the transformative potential of integrating HTP and AI in crop improvement.This review will encompass an in-depth analysis of recent advances and applications,highlighting the numerous benefits and challenges associated with HTP and AI. 展开更多
关键词 artificial intelligence crop improvement data analysis high-throughput phenotyping machine learning precision agriculture trait selection
下载PDF
p-d Orbital Hybridization Engineered Single-Atom Catalyst for Electrocatalytic Ammonia Synthesis 被引量:1
8
作者 Jingkun Yu Xue Yong Siyu Lu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第2期119-125,共7页
The rational design of metal single-atom catalysts(SACs)for electrochemical nitrogen reduction reaction(NRR)is challenging.Two-dimensional metal-organic frameworks(2DMOFs)is a unique class of promising SACs.Up to now,... The rational design of metal single-atom catalysts(SACs)for electrochemical nitrogen reduction reaction(NRR)is challenging.Two-dimensional metal-organic frameworks(2DMOFs)is a unique class of promising SACs.Up to now,the roles of individual metals,coordination atoms,and their synergy effect on the electroanalytic performance remain unclear.Therefore,in this work,a series of 2DMOFs with different metals and coordinating atoms are systematically investigated as electrocatalysts for ammonia synthesis using density functional theory calculations.For a specific metal,a proper metal-intermediate atoms p-d orbital hybridization interaction strength is found to be a key indicator for their NRR catalytic activities.The hybridization interaction strength can be quantitatively described with the p-/d-band center energy difference(Δd-p),which is found to be a sufficient descriptor for both the p-d hybridization strength and the NRR performance.The maximum free energy change(ΔG_(max))andΔd-p have a volcanic relationship with OsC_(4)(Se)_(4)located at the apex of the volcanic curve,showing the best NRR performance.The asymmetrical coordination environment could regulate the band structure subtly in terms of band overlap and positions.This work may shed new light on the application of orbital engineering in electrocatalytic NRR activity and especially promotes the rational design for SACs. 展开更多
关键词 first-principle calculations Nitrogen reduction p-d orbital hybridization single-atom catalysts
下载PDF
Optimizing high-coordination shell of Co-based single-atom catalysts for efficient ORR and zinc-air batteries 被引量:1
9
作者 Yugang Qi Qing Liang +9 位作者 Kexin Song Xinyan Zhou Meiqi Liu Wenwen Li Fuxi Liu Zhou Jiang Xu Zou Zhongjun Chen Wei Zhang Weitao Zheng 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第8期306-314,I0007,共10页
Atom-level modulation of the coordination environment for single-atom catalysts(SACs)is considered as an effective strategy for elevating the catalytic performance.For the MNxsite,breaking the symmetrical geometry and... Atom-level modulation of the coordination environment for single-atom catalysts(SACs)is considered as an effective strategy for elevating the catalytic performance.For the MNxsite,breaking the symmetrical geometry and charge distribution by introducing relatively weak electronegative atoms into the first/second shell is an efficient way,but it remains challenging for elucidating the underlying mechanism of interaction.Herein,a practical strategy was reported to rationally design single cobalt atoms coordinated with both phosphorus and nitrogen atoms in a hierarchically porous carbon derived from metal-organic frameworks.X-ray absorption spectrum reveals that atomically dispersed Co sites are coordinated with four N atoms in the first shell and varying numbers of P atoms in the second shell(denoted as Co-N/P-C).The prepared catalyst exhibits excellent oxygen reduction reaction(ORR)activity as well as zinc-air battery performance.The introduction of P atoms in the Co-SACs weakens the interaction between Co and N,significantly promoting the adsorption process of ^(*)OOH,resulting in the acceleration of reaction kinetics and reduction of thermodynamic barrier,responsible for the increased intrinsic activity.Our discovery provides insights into an ultimate design of single-atom catalysts with adjustable electrocatalytic activities for efficient electrochemical energy conversion. 展开更多
关键词 ELECTROCATALYTIC Oxygen reduction reaction Single atom catalyst Shell coordination optimization
下载PDF
Single-atom catalysts for the electrochemical reduction of carbon dioxide into hydrocarbons and oxygenates 被引量:1
10
作者 Karl Adrian Gandionco Juwon Kim +2 位作者 Lieven Bekaert Annick Hubin Jongwoo Lim 《Carbon Energy》 SCIE EI CAS CSCD 2024年第3期64-117,共54页
The electrochemical reduction of carbon dioxide offers a sound and economically viable technology for the electrification and decarbonization of the chemical and fuel industries.In this technology,an electrocatalytic ... The electrochemical reduction of carbon dioxide offers a sound and economically viable technology for the electrification and decarbonization of the chemical and fuel industries.In this technology,an electrocatalytic material and renewable energy-generated electricity drive the conversion of carbon dioxide into high-value chemicals and carbon-neutral fuels.Over the past few years,single-atom catalysts have been intensively studied as they could provide near-unity atom utilization and unique catalytic performance.Single-atom catalysts have become one of the state-of-the-art catalyst materials for the electrochemical reduction of carbon dioxide into carbon monoxide.However,it remains a challenge for single-atom catalysts to facilitate the efficient conversion of carbon dioxide into products beyond carbon monoxide.In this review,we summarize and present important findings and critical insights from studies on the electrochemical carbon dioxide reduction reaction into hydrocarbons and oxygenates using single-atom catalysts.It is hoped that this review gives a thorough recapitulation and analysis of the science behind the catalysis of carbon dioxide into more reduced products through singleatom catalysts so that it can be a guide for future research and development on catalysts with industry-ready performance for the electrochemical reduction of carbon dioxide into high-value chemicals and carbon-neutral fuels. 展开更多
关键词 ELECTROCATALYSIS electrochemical CO_(2)reduction hydrocarbons OXYGENATES single-atom catalysts
下载PDF
Boosting Fischer-Tropsch Synthesis via Tuning of N Dopants in TiO_(2)@CN-Supported Ru Catalysts 被引量:1
11
作者 Xincheng Li Yunhao Liu +10 位作者 Dejian Zhao Shuaishuai Lyu Jingwei Ye Xiaoshen Li Peipei Wu Ye Tian Yingtian Zhang Tong Ding Song Song Qingpeng Cheng Xingang Li 《Transactions of Tianjin University》 EI CAS 2024年第1期90-102,共13页
Nitrogen(N)-doped carbon materials as metal catalyst supports have attracted signifi cant attention,but the eff ect of N dopants on catalytic performance remains unclear,especially for complex reaction processes such ... Nitrogen(N)-doped carbon materials as metal catalyst supports have attracted signifi cant attention,but the eff ect of N dopants on catalytic performance remains unclear,especially for complex reaction processes such as Fischer-Tropsch synthesis(FTS).Herein,we engineered ruthenium(Ru)FTS catalysts supported on N-doped carbon overlayers on TiO_(2)nanoparticles.By regulating the carbonization temperatures,we successfully controlled the types and contents of N dopants to identify their impacts on metal-support interactions(MSI).Our fi ndings revealed that N dopants establish a favorable surface environment for electron transfer from the support to the Ru species.Moreover,pyridinic N demonstrates the highest electron-donating ability,followed by pyrrolic N and graphitic N.In addition to realizing excellent catalytic stability,strengthening the interaction between Ru sites and N dopants increases the Ru^(0)/Ru^(δ+)ratios to enlarge the active site numbers and surface electron density of Ru species to enhance the strength of adsorbed CO.Consequently,it improves the catalyst’s overall performance,encompassing intrinsic and apparent activities,as well as its ability for carbon chain growth.Accordingly,the as-synthesized Ru/TiO_(2)@CN-700 catalyst with abundant pyridine N dopants exhibits a superhigh C_(5+)time yield of 219.4 mol CO/(mol Ru·h)and C_(5+)selectivity of 85.5%. 展开更多
关键词 Fischer-Tropsch synthesis N-doped carbon materials Ruthenium catalyst Pyridinic N Metal-N interaction
下载PDF
The regulation of ferrocene-based catalysts on heat transfer in highpressure combustion of ammonium perchlorate/hydroxyl-terminated polybutadiene/aluminum composite propellants 被引量:1
12
作者 Jinchao Han Songqi Hu Linlin Liu 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第5期174-186,共13页
The regulation of the burning rate pressure exponent for the ammonium perchlorate/hydroxylterminated polybutadiene/aluminum(AP/HTPB/Al)composite propellants under high pressures is a crucial step for its application i... The regulation of the burning rate pressure exponent for the ammonium perchlorate/hydroxylterminated polybutadiene/aluminum(AP/HTPB/Al)composite propellants under high pressures is a crucial step for its application in high-pressure solid rocket motors.In this work,the combustion characteristics of AP/HTPB/Al composite propellants containing ferrocene-based catalysts were investigated,including the burning rate,thermal behavior,the local heat transfer,and temperature profile in the range of 7-28 MPa.The results showed that the exponent breaks were still observed in the propellants after the addition of positive catalysts(Ce-Fc-MOF),the burning rate inhibitor((Ferrocenylmethyl)trimethylammonium bromide,Fc Br)and the mixture of Fc Br/catocene(GFP).However,the characteristic pressure has increased,and the exponent decreased from 1.14 to 0.66,0.55,and 0.48 when the addition of Ce-FcMOF,Fc Br and Fc Br/GFP in the propellants.In addition,the temperature in the first decomposition stage was increased by 7.50℃ and 11.40℃ for the AP/Fc Br mixture and the AP/Fc Br/GFP mixture,respectively,compared to the pure AP.On the other hand,the temperature in the second decomposition stage decreased by 48.30℃ and 81.70℃ for AP/Fc Br and AP/Fc Br/GFP mixtures,respectively.It was also found that Fc Br might generate ammonia to cover the AP surface.In this case,a reaction between the methyl in Fc Br and perchloric acid caused more ammonia to appear at the AP surface,resulting in the suppression of ammonia desorption.In addition,the coarse AP particles on the quenched surface were of a concave shape relative to the binder matrix under low and high pressures when the catalysts were added.In the process,the decline at the AP/HTPB interface was only exhibited in the propellant with the addition of Ce-Fc-MOF.The ratio of the gas-phase temperature gradient of the propellants containing catalysts was reduced significantly below and above the characteristic pressure,rather than 3.6 times of the difference in the blank propellant.Overall,the obtained results demonstrated that the pressure exponent could be effectively regulated and controlled by adjusting the propellant local heat and mass transfer under high and low pressures. 展开更多
关键词 AP/HTPB/Al propellants Heat transfer High-pressure combustion Ferrocene-based catalysts Pressure exponent
下载PDF
High-rate electrochemical H_(2)O_(2) production over multimetallic atom catalysts under acidic–neutral conditions 被引量:1
13
作者 Yueyu Tong Jiaxin Liu +5 位作者 Bing-Jian Su Jenh-Yih Juang Feng Hou Lichang Yin Shi Xue Dou Ji Liang 《Carbon Energy》 SCIE EI CAS CSCD 2024年第1期44-62,共19页
Hydrogen peroxide(H_(2)O_(2))production by the electrochemical 2-electron oxygen reduction reaction(2e−ORR)is a promising alternative to the energy-intensive anthraquinone process,and single-atom electrocatalysts show... Hydrogen peroxide(H_(2)O_(2))production by the electrochemical 2-electron oxygen reduction reaction(2e−ORR)is a promising alternative to the energy-intensive anthraquinone process,and single-atom electrocatalysts show the unique capability of high selectivity toward 2e−ORR against the 4e−one.The extremely low surface density of the single-atom sites and the inflexibility in manipulating their geometric/electronic configurations,however,compromise the H_(2)O_(2) yield and impede further performance enhancement.Herein,we construct a family of multiatom catalysts(MACs),on which two or three single atoms are closely coordinated to form high-density active sites that are versatile in their atomic configurations for optimal adsorption of essential*OOH species.Among them,the Cox–Ni MAC presents excellent electrocatalytic performance for 2e−ORR,in terms of its exceptionally high H_(2)O_(2) yield in acidic electrolytes(28.96 mol L^(−1) gcat.^(−1) h^(−1))and high selectivity under acidic to neutral conditions in a wide potential region(>80%,0–0.7 V).Operando X-ray absorption and density functional theory analyses jointly unveil its unique trimetallic Co2NiN8 configuration,which efficiently induces an appropriate Ni–d orbital filling and modulates the*OOH adsorption,together boosting the electrocatalytic 2e−ORR capability.This work thus provides a new MAC strategy for tuning the geometric/electronic structure of active sites for 2e−ORR and other potential electrochemical processes. 展开更多
关键词 hydrogen peroxide production multiatom catalysts operando X-ray adsorption spectrum reaction mechanism tendency structure-property relation
下载PDF
Bimetallic In_(2)O_(3)/Bi_(2)O_(3) Catalysts Enable Highly Selective CO_(2) Electroreduction to Formate within Ultra-Broad Potential Windows 被引量:1
14
作者 Zhongxue Yang Hongzhi Wang +7 位作者 Xinze Bi Xiaojie Tan Yuezhu Zhao Wenhang Wang Yecheng Zou Huai ping Wang Hui Ning Mingbo Wu 《Energy & Environmental Materials》 SCIE EI CAS CSCD 2024年第1期257-264,共8页
CO_(2)electrochemical reduction reaction(CO_(2)RR)to formate is a hopeful pathway for reducing CO_(2)and producing high-value chemicals,which needs highly selective catalysts with ultra-broad potential windows to meet... CO_(2)electrochemical reduction reaction(CO_(2)RR)to formate is a hopeful pathway for reducing CO_(2)and producing high-value chemicals,which needs highly selective catalysts with ultra-broad potential windows to meet the industrial demands.Herein,the nanorod-like bimetallic ln_(2)O_(3)/Bi_(2)O_(3)catalysts were successfully synthesized by pyrolysis of bimetallic InBi-MOF precursors.The abundant oxygen vacancies generated from the lattice mismatch of Bi_(2)O_(3)and ln_(2)O_(3)reduced the activation energy of CO_(2)to*CO_(2)·^(-)and improved the selectivity of*CO_(2)·^(-)to formate simultaneously.Meanwhile,the carbon skeleton derived from the pyrolysis of organic framework of InBi-MOF provided a conductive network to accelerate the electrons transmission.The catalyst exhibited an ultra-broad applied potential window of 1200 mV(from-0.4 to-1.6 V vs RHE),relativistic high Faradaic efficiency of formate(99.92%)and satisfactory stability after 30 h.The in situ FT-IR experiment and DFT calculation verified that the abundant oxygen vacancies on the surface of catalysts can easily absorb CO_(2)molecules,and oxygen vacancy path is dominant pathway.This work provides a convenient method to construct high-performance bimetallic catalysts for the industrial application of CO_(2)RR. 展开更多
关键词 bimetallic catalyst CO_(2)electrochemical reduction reaction FORMATE oxygen vacancy wide potential window
下载PDF
Current Status and Perspectives of Dual-Atom Catalysts Towards Sustainable Energy Utilization 被引量:2
15
作者 Yizhe Li Yajie Li +7 位作者 Hao Sun Liyao Gao Xiangrong Jin Yaping Li Zhi LV Lijun Xu Wen Liu Xiaoming Sun 《Nano-Micro Letters》 SCIE EI CAS CSCD 2024年第7期402-440,共39页
The exploration of sustainable energy utilization requires the imple-mentation of advanced electrochemical devices for efficient energy conversion and storage,which are enabled by the usage of cost-effective,high-perf... The exploration of sustainable energy utilization requires the imple-mentation of advanced electrochemical devices for efficient energy conversion and storage,which are enabled by the usage of cost-effective,high-performance electro-catalysts.Currently,heterogeneous atomically dispersed catalysts are considered as potential candidates for a wide range of applications.Compared to conventional cata-lysts,atomically dispersed metal atoms in carbon-based catalysts have more unsatu-rated coordination sites,quantum size effect,and strong metal-support interactions,resulting in exceptional catalytic activity.Of these,dual-atomic catalysts(DACs)have attracted extensive attention due to the additional synergistic effect between two adja-cent metal atoms.DACs have the advantages of full active site exposure,high selectiv-ity,theoretical 100%atom utilization,and the ability to break the scaling relationship of adsorption free energy on active sites.In this review,we summarize recent research advancement of DACs,which includes(1)the comprehensive understanding of the synergy between atomic pairs;(2)the synthesis of DACs;(3)characterization meth-ods,especially aberration-corrected scanning transmission electron microscopy and synchrotron spectroscopy;and(4)electrochemical energy-related applications.The last part focuses on great potential for the electrochemical catalysis of energy-related small molecules,such as oxygen reduction reaction,CO_(2) reduction reaction,hydrogen evolution reaction,and N_(2) reduction reaction.The future research challenges and opportunities are also raised in prospective section. 展开更多
关键词 Dual-atom catalysts Synergetic effect ELECTROCATALYSIS Oxygen reduction reaction CO_(2)reduction reaction Hydrogen evolution reaction N2 reduction reaction
下载PDF
High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting
16
作者 Guangtong Hai Xiangdong Xue +3 位作者 Zhenyu Wu Canyang Zhang Xin Liu Xiubing Huang 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期194-202,共9页
Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheet... Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs. 展开更多
关键词 high-throughput calculation Overall water splitting Single atom doped catalyst Molybdenum disulfide nanosheet
下载PDF
In situ formation of multiple catalysts for enhancing the hydrogen storage of MgH_(2) by adding porous Ni_(3)ZnC_(0.7)/Ni loaded carbon nanotubes microspheres 被引量:1
17
作者 Bing Zhang Xiubo Xie +6 位作者 Yukun Wang Chuanxin Hou Xueqin Sun Yuping Zhang Xiaoyang Yang Ronghai Yu Wei Du 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2024年第3期1227-1238,共12页
MgH_(2) is considered one of the most promising hydrogen storage materials because of its safety,high efficiency,high hydrogen storage quantity and low cost characteristics.But some shortcomings are still existed:high... MgH_(2) is considered one of the most promising hydrogen storage materials because of its safety,high efficiency,high hydrogen storage quantity and low cost characteristics.But some shortcomings are still existed:high operating temperature and poor hydrogen absorption dynamics,which limit its application.Porous Ni_(3)ZnC_(0.7)/Ni loaded carbon nanotubes microspheres(NZC/Ni@CNT)is prepared by facile filtration and calcination method.Then the different amount of NZC/Ni@CNT(2.5,5.0 and 7.5 wt%)is added to the MgH_(2) by ball milling.Among the three samples with different amount of NZC/Ni@CNT(2.5,5.0 and 7.5 wt%),the MgH_(2)-5 wt%NZC/Ni@CNT composite exhibits the best hydrogen storage performances.After testing,the MgH_(2)-5 wt%NZC/Ni@CNT begins to release hydrogen at around 110℃ and hydrogen absorption capacity reaches 2.34 wt%H_(2) at 80℃ within 60 min.Moreover,the composite can release about 5.36 wt%H_(2) at 300℃.In addition,hydrogen absorption and desorption activation energies of the MgH_(2)-5 wt%NZC/Ni@CNT composite are reduced to 37.28 and 84.22 KJ/mol H_(2),respectively.The in situ generated Mg_(2)NiH_(4)/Mg_(2)Ni can serve as a"hydrogen pump"that plays the main role in providing more activation sites and hydrogen diffusion channels which promotes H_(2) dissociation during hydrogen absorption process.In addition,the evenly dispersed Zn and MgZn2 in Mg and MgH_(2) could provide sites for Mg/MgH_(2) nucleation and hydrogen diffusion channel.This attempt clearly proved that the bimetallic carbide Ni_(3)ZnC_(0.7) is a effective additive for the hydrogen storage performances modification of MgH_(2),and the facile synthesis of the Ni_(3)ZnC_(0.7)/Ni@CNT can provide directions of better designing high performance carbide catalysts for improving MgH_(2). 展开更多
关键词 Mg-based hydrogen storage material Ni_(3)ZnC_(0.7)/Ni@CNT particles Ni loaded carbon nanotubes Multiple catalysts.
下载PDF
From the perspective of experimental practice: High-throughput computational screening in photocatalysis
18
作者 Yunxuan Zhao Junyu Gao +2 位作者 Xuanang Bian Han Tang Tierui Zhang 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第1期1-6,共6页
Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is... Photocatalysis,a critical strategy for harvesting sunlight to address energy demand and environmental concerns,is underpinned by the discovery of high-performance photocatalysts,thereby how to design photocatalysts is now generating widespread interest in boosting the conversion effi-ciency of solar energy.In the past decade,computational technologies and theoretical simulations have led to a major leap in the development of high-throughput computational screening strategies for novel high-efficiency photocatalysts.In this viewpoint,we started with introducing the challenges of photocatalysis from the view of experimental practice,especially the inefficiency of the traditional“trial and error”method.Sub-sequently,a cross-sectional comparison between experimental and high-throughput computational screening for photocatalysis is presented and discussed in detail.On the basis of the current experimental progress in photocatalysis,we also exemplified the various challenges associated with high-throughput computational screening strategies.Finally,we offered a preferred high-throughput computational screening procedure for pho-tocatalysts from an experimental practice perspective(model construction and screening,standardized experiments,assessment and revision),with the aim of a better correlation of high-throughput simulations and experimental practices,motivating to search for better descriptors. 展开更多
关键词 PHOTOCATALYSIS high-throughput computational screening PHOTOcatalyst Theoretical simulations Experiments
下载PDF
Development of a High-throughput Sequencing Platform for Detection of Viral Encephalitis Pathogens Based on Amplicon Sequencing
19
作者 ZHANG Ya Li SU Wen Zhe +16 位作者 WANG Rui Chen LI Yan ZHANG Jun Feng LIU Sheng Hui HU Dan He XU Chong Xiao YIN Jia Yu YIN Qi Kai HE Ying LI Fan FU Shi Hong NIE Kai LIANG Guo Dong TAO Yong XU Song Tao MA Chao Feng WANG Huan Yu 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2024年第3期294-302,共9页
Objective Viral encephalitis is an infectious disease severely affecting human health.It is caused by a wide variety of viral pathogens,including herpes viruses,flaviviruses,enteroviruses,and other viruses.The laborat... Objective Viral encephalitis is an infectious disease severely affecting human health.It is caused by a wide variety of viral pathogens,including herpes viruses,flaviviruses,enteroviruses,and other viruses.The laboratory diagnosis of viral encephalitis is a worldwide challenge.Recently,high-throughput sequencing technology has provided new tools for diagnosing central nervous system infections.Thus,In this study,we established a multipathogen detection platform for viral encephalitis based on amplicon sequencing.Methods We designed nine pairs of specific polymerase chain reaction(PCR)primers for the 12 viruses by reviewing the relevant literature.The detection ability of the primers was verified by software simulation and the detection of known positive samples.Amplicon sequencing was used to validate the samples,and consistency was compared with Sanger sequencing.Results The results showed that the target sequences of various pathogens were obtained at a coverage depth level greater than 20×,and the sequence lengths were consistent with the sizes of the predicted amplicons.The sequences were verified using the National Center for Biotechnology Information BLAST,and all results were consistent with the results of Sanger sequencing.Conclusion Amplicon-based high-throughput sequencing technology is feasible as a supplementary method for the pathogenic detection of viral encephalitis.It is also a useful tool for the high-volume screening of clinical samples. 展开更多
关键词 Viral encephalitis Amplicon sequencing high-throughput sequencing Multipathogen detection
下载PDF
Advancements in transition bimetal catalysts for electrochemical 5-hydroxymethylfurfural(HMF) oxidation
20
作者 Yuwei Li Huiting Huang +4 位作者 Mingkun Jiang Wanlong Xi Junyuan Duan Marina Ratova Dan Wu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第11期24-46,共23页
The electrochemical oxidation of 5-hydroxymethylfurfural(HMF) represents a significant avenue for sustainable chemical synthesis, owing to its potential to generate high-value derivatives from biomass feedstocks. Tran... The electrochemical oxidation of 5-hydroxymethylfurfural(HMF) represents a significant avenue for sustainable chemical synthesis, owing to its potential to generate high-value derivatives from biomass feedstocks. Transition metal catalysts offer a cost-effective alternative to precious metals for catalyzing HMF oxidation, with transition bimetallic catalysts emerging as particularly promising candidates. In this review, we delve into the intricate reaction pathways and electrochemical mechanisms underlying HMF oxidation, emphasizing the pivotal role of transition bimetallic catalysts in enhancing catalytic efficiency. Subsequently, various types of transition bimetallic catalysts are explored, detailing their synthesis methods and structural modulation strategies. By elucidating the mechanisms behind catalyst modification and performance enhancement, this review sets the stage for upcoming advancements in the field, ultimately advancing the electrochemical HMF conversion and facilitating the transition towards sustainable chemical production. 展开更多
关键词 HMF oxidation Transition metal catalysts Bimetallic catalysts Biomass valorization Electrocatalyst synthesis
下载PDF
上一页 1 2 250 下一页 到第
使用帮助 返回顶部