期刊文献+
共找到171篇文章
< 1 2 9 >
每页显示 20 50 100
Effect of Pd doping on CH_4 reactivity over Co_3O_4 catalysts from density-functional theory calculations 被引量:5
1
作者 Chengcheng Zhao Yonghui Zhao +1 位作者 Shenggang Li Yuhan Sun 《Chinese Journal of Catalysis》 EI CSCD 北大核心 2017年第5期813-820,共8页
Palladium oxide(PdOx)and cobalt oxide(Co3O4)are efficient catalysts for methane(CH4)combustion,and Pd‐doped Co3O4catalysts have been found to exhibit better catalytic activities,which suggest synergism between the tw... Palladium oxide(PdOx)and cobalt oxide(Co3O4)are efficient catalysts for methane(CH4)combustion,and Pd‐doped Co3O4catalysts have been found to exhibit better catalytic activities,which suggest synergism between the two components.We carried out first‐principles calculations at the PBE+U level to investigate the Pd‐doping effect on CH4reactivity over the Co3O4catalyst.Because of the structural complexity of the Pd‐doped Co3O4catalyst,we built Pd‐doped catalyst models using Co3O4(001)slabs with two different terminations and examined CH4reactivity over the possible Pd?O active sites.A low energy barrier of0.68eV was predicted for CH4dissociation over the more reactive Pd‐doped Co3O4(001)surface,which was much lower than the0.98and0.89eV that was predicted previously over the more reactive pure Co3O4(001)and(011)surfaces,respectively.Using a simple model,we predicted CH4reaction rates over the pure Co3O4(001)and(011)surfaces,and Co3O4(001)surfaces with different amounts of Pd dopant.Our theoretical results agree well with the available experimental data,which suggests a strong synergy between the Pd dopant and the Co3O4catalyst,and leads to a significant increase in CH4reaction rate. 展开更多
关键词 Spinel cobalt oxide Palladium dopant Methane combustion Density function theory calculation Reaction rate Collision theory
下载PDF
Transition‐metal‐atom‐pairs deposited on g‐CN monolayer for nitrogen reduction reaction:Density functional theory calculations 被引量:3
2
作者 Bin Huang Yifan Wu +3 位作者 Bibo Chen Yong Qian Naigen Zhou Neng Li 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第7期1160-1167,共8页
The development of highly active DFT catalysts for an electrocatalytic N_(2)reduction reaction(NRR)under mild conditions is a difficult challenge.In this study,a series of atom‐pair catalysts(APCs)for an NRR were fab... The development of highly active DFT catalysts for an electrocatalytic N_(2)reduction reaction(NRR)under mild conditions is a difficult challenge.In this study,a series of atom‐pair catalysts(APCs)for an NRR were fabricated using transition‐metal(TM)atoms(TM=Sc−Zn)doped into g‐CN monolayers.The electrochemical mechanism of APCs for an NRR has been reported by well‐defined density functional theory calculations.The calculated limiting potentials were−0.47 and−0.78 V for the Fe_(2)@CN and Co_(2)@CN catalysts,respectively.Owing to its high suppression of hydrogen evolution reactions,Co_(2)@CN is a superior electrocatalytic material for a N_(2)fixation.Stable Fe_(2)@CN may be a strongly attractive material for an NRR with a relatively low overpotential after an improvement in the selectivity.The two‐way charge transfer affirmed the donation‐acceptance procedure between N_(2)and Fe_(2)@CN or Co_(2)@CN,which play a crucial role in the activation of inert N≡N bonds.This study provides an in‐depth investigation into atom‐pair catalysts and will open up new avenues for highly efficient g‐CN‐based nanostructures for an NRR. 展开更多
关键词 Atom‐pair catalysts Graphitic carbon nitride monolayers Nitrogen reduction reaction Two‐dimensional materials Density functional theory calculations
下载PDF
Ultraviolet laser ionization studies of 1-fluoronaphthalene clusters and density functional theory calculations
3
作者 张树东 张海芳 曾文碧 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第12期223-227,共5页
This paper studies supersonic jet-cooled 1-fluoronaphthalene (1FN) clusters by ultraviolet (UV) laser ionization at 281 nm in a time-of-flight mass spectrometer. The (1FN)+ (n=1-3) series cluster ions are obs... This paper studies supersonic jet-cooled 1-fluoronaphthalene (1FN) clusters by ultraviolet (UV) laser ionization at 281 nm in a time-of-flight mass spectrometer. The (1FN)+ (n=1-3) series cluster ions are observed where the signal intensity decreases with increasing cluster size. The effects of sample inlet pressures and ionization laser fluxes to mass spectral distribution are measured. Using density functional theory calculations, it obtains a planar geometric structure of 1FN dimer which is combined through two hydrogen bonds. The mass spectra indicate that the intensity of 1FN trimer is much weaker than that of 1FN dimer and this feature is attributed to the fact that the dimer may form the first "shell" in geometric structure while the larger clusters are generated based on this fundamental unit. 展开更多
关键词 1-fluoronaphthalene clusters ultraviolet laser ionization mass spectrum density functional theory calculation
下载PDF
Impact of Arsenic Related Defects on Electronic Performance of ZrO2/GaAs:Density Functional Theory Calculations
4
作者 王宇鹏 王永萍 史力斌 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第1期104-107,共4页
Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlo... Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlocal B3LYP hybrid functional to study arsenic related defects in ZrO2. Via band alignments between the OaAs and ZrO2, we are able to determine the defect formation energy in the GaAs relative to the ZrO2 band gap and assess how they will affect the device performance. Arsenic at the interstitial site serves as a source of positive fixed charge while at the oxygen or zirconium substitutional site changes its charge state within the band gap of GaAs. Moreover, it is found that arsenic related defects produce conduction band offset reduction and gap states, which will increase the gate leakage current. 展开更多
关键词 Zr Impact of Arsenic Related Defects on Electronic Performance of ZrO2/GaAs:Density Functional theory calculations
下载PDF
New ternary superconducting compound LaRu2As2: Physical properties from density functional theory calculations
5
作者 M A Hadi M S Ali +1 位作者 S H Naqib A K M A Islam 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第3期453-460,共8页
In this paper, we perform the density functional theory (DFT) -based calculations by the first-principles pseudopo- tential method to investigate the physical properties of the newly discovered superconductor LaRu2A... In this paper, we perform the density functional theory (DFT) -based calculations by the first-principles pseudopo- tential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for the first time. The optimized structural parameters are in good agreement with the experimental results. The calculated independent elas- tic constants ensure the mechanical stability of the compound. The calculated Cauchy pressure, Pugh's ratio as well as Poisson's ratio indicate that LaRu2As2 should behave as a ductile material. Due to low Debye temperature, LaRu2As2 may be used as a thermal barrier coating (TBC) material. The new compound should exhibit metallic nature as its valence bands overlap considerably with the conduction bands. LaRu2As2 is expected to be a soft material and easily machinable because of its low hardness value of 6.8 GPa. The multi-band nature is observed in the calculated Fermi surface. A highly anisotropic combination of ionic, covalent and metallic interactions is expected to be in accordance with charge density calculation. 展开更多
关键词 new superconductor LaRu2As2 density functional theory (DFT) calculations mechanical proper-ties electronic features
下载PDF
Design of high-performance ion-doped CoP systems for hydrogen evolution:From multi-level screening calculations to experiment 被引量:1
6
作者 Xiaofei Cao Siqian Xing +6 位作者 Duo Ma Yuan Tan Yucheng Zhu Jun Hu Yao Wang Xi Chen Zhong Chen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第7期307-316,I0007,共11页
Rational design of high-performance electrocatalysts for hydrogen evolution reaction(HER)is vital for future renewable energy systems.The incorporation of foreign metal ions into catalysts can be an effective approach... Rational design of high-performance electrocatalysts for hydrogen evolution reaction(HER)is vital for future renewable energy systems.The incorporation of foreign metal ions into catalysts can be an effective approach to optimize its performance.However,there is a lack of systematic theoretical studies to reveal the quantitative relationships at the electronic level.Here,we develop a multi-level screening methodology to search for highly stable and active dopants for CoP catalysts.The density functional theory(DFT)calculations and symbolic regression(SR)were performed to investigate the relationship between the adsorption free energy(ΔG_(H^(*)))and 10 electronic parameters.The mathematic formulas derived from SR indicate that the difference of work function(ΔΦ)between doped metal and the acceptor plays the most important role in regulatingΔG_(H^(*)),followed by the d-band center(d-BC)of doped system.The descriptor of HER can be expressed asΔG_(H^(*))=1.59×√|0.188ΔΦ+d BC+0.120|1/2-0.166 with a high determination coefficient(R^(2)=0.807).Consistent with the theoretical prediction,experimental results show that the Al-CoP delivers superior electrocatalytic HER activity with a low overpotential of75 m V to drive a current density of 10 mA cm^(-2),while the overpotentials for undoped CoP,Mo-CoP,and V-CoP are 206,134,and 83 m V,respectively.The current work proves that theΔΦis the most significant regulatory parameter ofΔG_(H^(*))for ion-doped electrocatalysts.This finding can drive the discovery of high-performance ion-doped electrocatalysts,which is crucial for electrocatalytic water splitting. 展开更多
关键词 Design of ion-doped catalyst Symbolic regression Density functional theory calculation Hydrogen evolution reaction
下载PDF
Fe Nanoclusters on the Ge(001) Surface Studied by Scanning Tunneling Microscopy, Density Functional Theory Calculations and X-Ray Magnetic Circular Dichroism
7
作者 Olaf LUbben Sergey A. Krasnikov +2 位作者 Alexei B. Preobrajenski Barry E. Murphy Igor V. Shvets 《Nano Research》 SCIE EI CAS CSCD 2011年第10期971-978,共8页
The growth of Fe nanoclusters oN the Ge(001) surface has been studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. STM results indicate that Fe nucl... The growth of Fe nanoclusters oN the Ge(001) surface has been studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. STM results indicate that Fe nucleates on the Ge(001) surface, forming well-ordered nanoclusters of uniform size. Depending on the preparation conditions, two types of nanoclusters were observed having either four or sixteen Fe atoms within a nanocluster. The results were confirmed by DFT calculations. Annealing the nanoclusters at 420 K leads to the formation of nanorow structures, due to cluster mobility at such temperature. The Fe nanoclusters and nanorow structures formed on the Ge(001) surface show a superparamagnetic behaviour as measured by X-ray magnetic circular dichroism. 展开更多
关键词 Ge(001) iron nanoclusters SELF-ASSEMBLY scanning tunnelling microscopy X-ray magnetic circular dichroism density functional theory calculations
原文传递
Active MoS_(2)-based electrode for green ammonia synthesis 被引量:1
8
作者 Xin Liu Lei Yang +2 位作者 Tao Wei Shanping Liu Beibei Xiao 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第1期268-275,共8页
Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia synthesis.One critical aspect to unlocking this technology i... Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia synthesis.One critical aspect to unlocking this technology is to discover the catalysts with high selectivity and efficiency.In this work,the N_(2)-to-NH_(3)conversion on the functional MoS_(2)is fully investigated by density functional theory calculations since the layered MoS_(2)provides the ideal platform for the elaborating copies of the nitrogenase found in nature,wherein the functionalization is achieved via basal-adsorption,basal-substitution or edge-substitution of transition metal elements.Our results reveal that the edge-functionalization is a feasible strategy for the activity promotion;however,the basal-adsorption and basal-substitution separately suffer from the electrochemical instability and the NRR inefficiency.Specifically,MoS_(2)functionalized via edge W-substitution exhibits an exceptional activity.The energetically favored reaction pathway is through the distal pathway and a limiting potential is less than 0.20 V.Overall,this work escalates the rational design of the high-effective catalysts for nitrogen fixation and provides the explanation why the predicated catalyst have a good performance,paving the guidance for the experiments. 展开更多
关键词 Nitrogen reduction reaction Density functional theory calculations Molybdenum disulfide ELECTROCHEMISTRY CATALYST THERMODYNAMICS
下载PDF
Li-promoted C_(3)N_(4) catalyst for efficient isomerization of glucose into fructose at 50℃ in water 被引量:1
9
作者 Wang Liu Yanfei Zhang +5 位作者 Mengya Sun Xinpeng Zhao Shenggang Li Xinqing Chen Liangshu Zhong Lingzhao Kong 《Green Energy & Environment》 SCIE EI CAS CSCD 2024年第9期1419-1426,共8页
Efficient and selective glucose-to-fructose isomerization is a crucial step for production of oxygenated chemicals derived from sugars,which is usually catalyzed by base or Lewis acid heterogeneous catalyst.However,hi... Efficient and selective glucose-to-fructose isomerization is a crucial step for production of oxygenated chemicals derived from sugars,which is usually catalyzed by base or Lewis acid heterogeneous catalyst.However,high yield and selectivity of fructose cannot be simultaneously obtained under mild conditions which hamper the scale of application compared with enzymatic catalysis.Herein,a Li-promoted C_(3)N_(4) catalyst was exploited which afforded an excellent fructose yield(40.3 wt%)and selectivity(99.5%)from glucose in water at 50℃,attributed to the formation of stable Li–N bond to strengthen the basic sites of catalysts.Furthermore,the so-formed N_(6)–Li–H_(2)O active site on Li–C_(3)N_(4) catalyst in aqueous phase changes the local electronic structure and strengthens the deprotonation process during glucose isomerization into fructose.The superior catalytic performance which is comparable to biological pathway suggests promising applications of lithium containing heterogeneous catalyst in biomass refinery. 展开更多
关键词 GLUCOSE FRUCTOSE ISOMERIZATION Li–C_(3)N_(4) Density functional theory calculations
下载PDF
Mg/Fe site-specific dual-doping to boost the performance of cobalt-free nickle-rich layered oxide cathode for high-energy lithium-ion batteries
10
作者 Yunting Wang Gaohui Du +7 位作者 Di Han Wenhao Shi Jiahao Deng Huayu Li Wenqi Zhao Shukai Ding Qingmei Su Bingshe Xu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期670-679,共10页
Layer-type LiNi0.9Mn0.1O2is promising to be the primary cathode material for lithium-ion batteries(LIBs)due to its excellent electrochemical performance.Unfortunately,the cathode with high nickel content suffers from ... Layer-type LiNi0.9Mn0.1O2is promising to be the primary cathode material for lithium-ion batteries(LIBs)due to its excellent electrochemical performance.Unfortunately,the cathode with high nickel content suffers from severely detrimental structural transformation that causes rapid capacity attenuation.Herein,site-specific dual-doping with Fe and Mg ions is proposed to enhance the structural stability of LiNi0.9Mn0.1O2.The Fe3+dopants are inserted into transition metal sites(3b)and can favorably provide additional redox potential to compensate for charge and enhance the reversibility of anionic redox.The Mg ions are doped into the Li sites(3a)and serve as O_(2)^(-)-Mg^(2+)-O_(2)^(-)pillar to reinforce the electrostatic cohesion between the two adjacent transition-metal layers,which further suppress the cracking and the generation of harmful phase transitions,ultimately improving the cyclability.The theoretical calculations,including Bader charge and crystal orbital Hamilton populations(COHP)analyses,confirm that the doped Fe and Mg can form stable bonds with oxygen and the electrostatic repulsion of O_(2)^(-)-O_(2)^(-)can be effectively suppressed,which effectively mitigates oxygen anion loss at the high delithiation state.This dual-site doping strategy offers new avenues for understanding and regulating the crystalline oxygen redox and demonstrates significant potential for designing high-performance cobalt-free nickel-rich cathodes. 展开更多
关键词 Cobalt-free Layered oxide Cathode Dual dopants Density functional theory calculation
下载PDF
Adsorption behaviors and mechanisms of gold recovery from thiosulfate solution by ion exchange resin
11
作者 Zhong-lin DONG Tao JIANG +2 位作者 Bin XU Qian LI Yong-bin YANG 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2024年第10期3372-3385,共14页
The adsorption behaviors and mechanisms of gold from thiosulfate solution on strong-base anion exchange resin were systematically investigated.The comparison experiment of adsorption ability and selectivity for gold s... The adsorption behaviors and mechanisms of gold from thiosulfate solution on strong-base anion exchange resin were systematically investigated.The comparison experiment of adsorption ability and selectivity for gold showed that gel Amberlite IRA-400 resin with Type Ⅰ quaternary ammonium functional group had better adsorption performance.The increases of resin dosage,ammonia concentration and solution pH were favorable to gold adsorption,whereas the rises of cupric and thiosulfate concentrations were disadvantageous to gold loading.Microscopic characterization results indicated that gold was adsorbed in the form of [Au(S_(2)O_(3))_(2)]^(3–) complex anion by exchanging with the counter ion Cl^(–) in the functional group of the resin.Density functional theory calculation result manifested that gold adsorption was mainly depended on the hydrogen bond and van der Waals force generated between O atom in [Au(S_(2)O_(3))_(2)]^(3–) and H atom in the quaternary ammonium functional group of the resin. 展开更多
关键词 GOLD thiosulfate solution resin adsorption behaviors and mechanisms density functional theory calculation
下载PDF
Tetraethylenepentamine-functionalized magnetic mesoporous composites as a novel adsorbent for the removal Cr(Ⅲ)-ethylenediaminetetraacetic acid in complex solution
12
作者 Zhi Hu Jiahong Wang Tongtong Sun 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2024年第4期16-26,共11页
A novel tetraethylenepentamine(TEPA) functionalized magnetic mesoporous silica adsorbent(FNMs/TEPA) was prepared for the adsorption of Cr(Ⅲ)-ethylenediaminetetraacetic acid(EDTA)from wastewater. The characterization ... A novel tetraethylenepentamine(TEPA) functionalized magnetic mesoporous silica adsorbent(FNMs/TEPA) was prepared for the adsorption of Cr(Ⅲ)-ethylenediaminetetraacetic acid(EDTA)from wastewater. The characterization of the prepared adsorbent certified that TEPA was modified onto the magnetic mesoporous silicon(FNMs), while FNMs/TEPA maintained the ordered mesoporous and pristine magnetic properties. The batch adsorption experiments demonstrated that TEPA significantly enhanced the removal capacity of the adsorbent for Cr(Ⅲ)-EDTA. FNMs/TEPA exhibited an excellent adsorption property(13.84 mg·g-1) at p H 4.0. Even in the presence of high concentrations of coexisting ions and organic acids, the adsorption performance of FNMs/TEPA was stable. Experimental characterization and DFT demonstrated that the adsorption of Cr(Ⅲ)-EDTA was ascribed to the electrostatic interaction, hydrogen bonding, and complexation between Cr(Ⅲ)-EDTA and amino groups on the adsorbent surface. The analysis of the independent gradient model(IGM) shows that electrostatic interaction is the main mode of action in the adsorption process. Moreover, FNMs/TEPA demonstrated remarkable reusability in three regeneration cycles. These findings indicated that FNMs/TEPA possessed excellent application prospects in the disposal of wastewater containing Cr(Ⅲ)-EDTA. 展开更多
关键词 TEPA functionalized magnetic mesoporous silicon Adsorption Cr(III)-EDTA Density functional theory calculations
下载PDF
Engineering single-atom Mn on nitrogen-doped carbon to regulate lithium-peroxide reaction kinetics for rechargeable lithium-oxygen batteries
13
作者 Yaling Huang Yong Liu +3 位作者 Yang Liu Chenyang Zhang Wenzhang Li Jie Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第7期199-207,共9页
Precision engineering of catalytic sites to guide more favorable pathways for Li_(2)O_(2) nucleation and decom-position represents an enticing kinetic strategy for mitigating overpotential,enhancing discharge capac-it... Precision engineering of catalytic sites to guide more favorable pathways for Li_(2)O_(2) nucleation and decom-position represents an enticing kinetic strategy for mitigating overpotential,enhancing discharge capac-ity,and improving recycling stability of Li-O_(2) batteries.In this work,we employ metal-organic frameworks(MOFs)derivation and ion substitution strategies to construct atomically dispersed Mn-N_(4) moieties on hierarchical porous nitrogen-doped carbon(Mn SAs-NC)with the aim of reducing the over-potential and improving the cycling stability of Li-O_(2) batteries.The porous structure provides more chan-nels for mass transfer and exposes more highly active sites for electrocatalytic reactions,thus promoting the formation and decomposition of Li_(2)O_(2).The Li-O_(2) batteries with Mn SAs-NC cathode achieve lower overpotential,higher specific capacity(14290 mA h g^(-1) at 100 mAg^(-1)),and superior cycle stability(>100 cycles at 200 mA g^(-1))compared with the Mn NPs-NC and NC.Density functional theory(DFT)cal-culations reveal that the construction of Mn-N_(4) moiety tunes the charge distribution of the pyridinic N-rich vacancy and balances the affinity of the intermediates(LiO_(2) and Li_(2)O_(2)).The initial nucleation of Li_(2)O_(2) on Mn SAs-NC favors the O_(2)-→LiO_(2)→Li_(2)O_(2) surface-adsorption pathway,which mitigates the overpoten-tials of the oxygen reduction(ORR)and oxygen evolution reaction(OER).As a result,Mn SAs-NC with Mn-N_(4) moiety effectively facilitates the Li_(2)O_(2) nucleation and enables its reversible decomposition.This work establishes a methodology for constructing carbon-based electrocatalysts with high activity and selectivity for Li-O_(2)batteries. 展开更多
关键词 Single-atom Mn MOFs-oriented architecture Rechargeable Li-O_(2)battery N-doped carbon Density functional theory calculation
下载PDF
Synergistic effect of carbon nanotube and encapsulated carbon layer enabling high-performance SnS_2-based anode for lithium storage
14
作者 Chunwei Dong Yongjin Xia +7 位作者 Zhijiang Su Zhihua Han Yang Dong Jingyun Chen Fei Hao Qiyao Yu Qing Jiang Jiaye Ye 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第10期700-709,I0015,共11页
Tin disulfide(SnS_(2)),due to large interlayer spacing and high theoretical capacity,is regarded as a prospective anode material for lithium-ion batteries.Nevertheless,the poor electron conductivity of SnS_(2) and hug... Tin disulfide(SnS_(2)),due to large interlayer spacing and high theoretical capacity,is regarded as a prospective anode material for lithium-ion batteries.Nevertheless,the poor electron conductivity of SnS_(2) and huge volumetric change during the lithiation/delithiation process lead to a rapid capacity decay of the battery,hindering its commercialization.To address these issues,herein,SnS_(2) is in-situ grown on the surface of carbon nanotubes(CNT)and then encapsulated with a layer of porous amorphous carbon(CNT/SnS_(2)@C)by simple solvothermal and further carbonization treatment.The synergistic effect of CNT and porous carbon layer not only enhances the electrical co nductivity of SnS_(2) but also limits the huge volumetric change to avoid the pulverization and detachment of SnS_(2).Density functional theo ry calculations show that CNT/SnS_(2)@C has high Li^(+)adsorption and lithium storage capacity achieving high reaction kinetics.Consequently,cells with the CNT/SnS_(2)@C anode exhibit a high lithium storage capacity of 837mAh/g after 100 cycles at 0.1 A/g and retaining a capacity of 529.8 mAh/g under 1.0 A/g after 1000 cycles.This study provides a fundamental understanding of the electrochemical processes and beneficial guidance to design high-performance SnS_(2)-based anodes for LIBs. 展开更多
关键词 Lithium-ion batteries Porous amorphous carbon Carbon nanotubes SnS_(2)-based anode Density functional theory calculations
下载PDF
Molecular engineering binuclear copper catalysts for selective CO_(2) reduction to C_(2) products
15
作者 Qi Zhao Kai Lei +2 位作者 Bao Yu Xia Rachel Crespo-Otero Devis Di Tommaso 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第6期166-173,I0005,共9页
Molecular copper catalysts serve as exemplary models for correlating the structure-reaction-mechanism relationship in the electrochemical CO_(2) reduction(eCO_(2)R),owing to their adaptable environments surrounding th... Molecular copper catalysts serve as exemplary models for correlating the structure-reaction-mechanism relationship in the electrochemical CO_(2) reduction(eCO_(2)R),owing to their adaptable environments surrounding the copper metal centres.This investigation,employing density functional theory calculations,focuses on a novel family of binuclear Cu molecular catalysts.The modulation of their coordination configuration through the introduction of organic groups aims to assess their efficacy in converting CO_(2) to C_(2)products.Our findings highlight the crucial role of chemical valence state in shaping the characteristics of binuclear Cu catalysts,consequently influencing the eCO_(2)R behaviour,Notably,the Cu(Ⅱ)Cu(Ⅱ)macrocycle catalyst exhibits enhanced suppression of the hydrogen evolution reaction(HER),facilitating proton trans fer and the eCO_(2)R process.Fu rthermore,we explo re the impact of diverse electro n-withdrawing and electron-donating groups coordinated to the macrocycle(R=-F,-H,and-OCH_3)on the electron distribution in the molecular catalysts.Strategic placement of-OCH_3 groups in the macrocycles leads to a favourable oxidation state of the Cu centres and subsequent C-C coupling to form C_(2) products.This research provides fundamental insights into the design and optimization of binuclear Cu molecular catalysts for the electrochemical conversion of CO_(2) to value-added C_(2) products. 展开更多
关键词 Molecular catalyst design Selective CO_(2)reduction C_(2)products Density functional theory calculations
下载PDF
Exploring the mechanism of Ta_(3)N_(5)/KTaO_(3) photocatalyst for overall water splitting by first-principles calculations
16
作者 Yanxia Ma Yumeng Fo +3 位作者 Miaomiao Wang Xixi Liang Hao Dong Xin Zhou 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2021年第5期353-364,共12页
The rational fabrication of heterostructures is one of efficient strategies for improving photocatalytic performance of semiconductor photocatalysts.Very recently,Domen and co-workers found that Ta_(3)N_(5) single cry... The rational fabrication of heterostructures is one of efficient strategies for improving photocatalytic performance of semiconductor photocatalysts.Very recently,Domen and co-workers found that Ta_(3)N_(5) single crystals grown on the surface of KTaO_(3) can accomplish photocatalytic overall water splitting for the first time.In order to comprehend the underlying mechanism of this photocatalytic system,we have performed a systematic study based on density functional theory first-principles calculations.Ta_(3)N_(5)(010)/KTaO_(3)(110)slab models have been built according to experimental observations by considering two common terminations of KTaO_(3)(110)surface,named as Ta_(3)N_(5)/O_(2) and Ta_(3)N_(5)/KTaO.The formations of interfacial bonds are thermodynamically stable,showing a covalent interaction between two components of a heterostructure.Ta_(3)N_(5)/O_(2) has a higher mobility of photogenerated charge carriers and lower recombination rate of charge carriers than Ta_(3)N_(5)/KTaO.The light absorption of heterostructures displays the feature of KTaO_(3) in the short wavelength region and the characteristic of Ta_(3)N_(5) in the long wavelength region.The calculated band offsets show that Ta_(3)N_(5)/O_(2) and Ta_(3)N_(5)/KTaO have distinct Type-II band alignments,with Ta_(3)N_(5) as the accumulator of photoinduced electrons in the former and the collector of photogenerated holes in the latter,respectively.The difference in charge density and electrostatic potential between two components acts as a driving force to promote the transfer of electrons and holes to different domains of the interface,which is beneficial to extend the lifetime of photoinduced carriers.Our results demonstrate that the function of Ta_(3)N_(5) in Ta_(3)N_(5)/KTaO_(3) photocatalytic system is determined by the termination property of KTaO_(3)(110)surface,which provides a likely reason of the observed photocatalytic activity of overall water splitting achieved by Ta_(3)N_(5) synthesized by using KTaO_(3) as a precursor for the nitridation reaction. 展开更多
关键词 Ta3N5 Density functional theory calculations Separation of photogenerated carriers Semiconductor-based photocatalyst Overall water splitting
下载PDF
The Influence of Alkaline Earth Elements on Electronic Properties ofα-Si3N4 via DFT Calculation
17
作者 ZHANG Jianwen HUANG Zhifeng +3 位作者 YIN Ziqian LI Meijuan CHEN Fei SHEN Qiang 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2020年第5期863-871,共9页
We used density functional theory(DFT)calculations to study the influence of alkali earth metal element(AE)doping on the crystal structure and electronic band structure ofα-Si3N4.The diversity of atomic radii of alka... We used density functional theory(DFT)calculations to study the influence of alkali earth metal element(AE)doping on the crystal structure and electronic band structure ofα-Si3N4.The diversity of atomic radii of alkaline earth metal elements results in structural expansion when they were doped into theα-Si3N4 lattice.Formation energies of the doped structures indicate that dopants prefer to occupy the interstitial site under the nitrogen-deficient environment,while substitute Si under the nitrogen-rich environment,which provides a guide to synthesizingα-Si3N4 with different doping types by controlling nitrogen conditions.For electronic structures,energy levels of the dopants appear in the bottom of the conduction band or the top of the valence band or the forbidden band,which reduces the bandgap ofα-Si3N4. 展开更多
关键词 FIRST-PRINCIPLES density functional theory calculations alkaline earth elements dopedα-Si3N4 photoluminescence material crystal structure electronic structure
下载PDF
1D Ferromagnetic Interaction of 2-Iodo Nitronyl Nitroxide Radical Confirmed by Spin Density Calculation
18
作者 LIU Zhi-liang SONG Ye DU Chun-fang 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2012年第6期1066-1069,共4页
A supramolecular 1D ferromagnetic system was studied experimentally as well as theoretically.Hybrid density functional theory(DFT) calculations were based on the X-ray analysis.The results of DFT calculations and Mc... A supramolecular 1D ferromagnetic system was studied experimentally as well as theoretically.Hybrid density functional theory(DFT) calculations were based on the X-ray analysis.The results of DFT calculations and McConnell mechanism have contributed to the understanding of the factors governing the exchange coupling of magnetism in the crystal packing.Both the experimental evidence and theoretical calculation indicate that spin density in 2-iodo nitronyl nitroxide(INN) radicals confirms 1D ferromagnetic chain with inter-chain antiferromagnetic interaction. 展开更多
关键词 Supramolecular chemistry Density functional theory calculation Spin density Ferromagnetic chain
下载PDF
Density Functional Theory and Electrochemistry Studies on LiFexMn1-xPO4 Solid Solutions
19
作者 Kang-ping Wang Tao-tao Shen +1 位作者 Dong-ming Chen Wen-lou Wang 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2019年第6期687-692,I0002,I0013-I0015,共10页
The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid... The thermodynamic stability and lithiated/delithiated potentials of LiFexMn1-xPO4 were studied with density functional theorical calculations. The results show that the formation free energy of the LiFexMn1-xPO4 solid solution is slightly higher than that of the phase-separated mixture of LiFePO4 and LiMnPO4, and the two forms may co-exist in the actual LiFexMn1-xPO4 materials. The calculation manifests that the lithiated/delithiated potentials of LiFexMn1-xPO4 solid solutions vary via the Mn/Fe ratio and the spatial arrangements of the transition metal ions, and the result is used to explain the shape of capacity-voltage curves. Experimentally, we have synthesized the LiFexMn1-xPO4 materials by solid-phase reaction method. The existence of the LiFexMn1-xPO4 solid solution is thought to be responsible for the appearance of additional capacity-voltage plateau observed in the experiment. 展开更多
关键词 LiFexMn1-xPO4 Solid solution Solid state synthesis Density functional theory calculation Electrochemical performance
下载PDF
DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H_2O molecule 被引量:4
20
作者 陈建华 龙贤灏 +2 位作者 赵翠华 康端 郭进 《Journal of Central South University》 SCIE EI CAS 2014年第10期3945-3954,共10页
First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated resu... First-principles calculations are performed to investigate the relaxation and electronic properties of sulfide minerals surfaces(MoS2, Sb2S3, Cu2 S, ZnS, PbS and FeS2) in presence of H2 O molecule. The calculated results show that the structure and electronic properties of sulfide minerals surfaces have been influenced in presence of H2 O molecule. The adsorption of the flotation reagent at the interface of mineral-water would be different from that of mineral surface due to the changes of surface structures and electronic properties caused by H2 O molecule. Hence, the influence of H2 O molecule on the reaction of flotation reagent with sulfide mineral surface will attract more attention. 展开更多
关键词 sulfide minerals surfaces H_2O molecule RELAXATION electronic properties density-functional theory(DFT) calculation
下载PDF
上一页 1 2 9 下一页 到第
使用帮助 返回顶部