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视唱练耳学科建设中的“还原论”与“反还原论”思考——以《雷·卡法国视唱教程》的理论体系为例
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作者 赵亮 《星海音乐学院学报》 CSSCI 北大核心 2022年第4期139-154,共16页
视唱练耳学科体系的建立,长期以来受到自然科学学科中以“还原论”为基础理论的影响,将音乐作为一门科学,依据音乐的要素,如音高、音程、节奏、节拍、和声、旋律、曲式、复调等进行“分解式”的训练,在强化训练各项单独技能之后,以期达... 视唱练耳学科体系的建立,长期以来受到自然科学学科中以“还原论”为基础理论的影响,将音乐作为一门科学,依据音乐的要素,如音高、音程、节奏、节拍、和声、旋律、曲式、复调等进行“分解式”的训练,在强化训练各项单独技能之后,以期达到最后理想化的整合。然后,这种模式训练并没有直接指向预期中受训练者的优秀的音乐感知力、理解力和表现力,视唱练耳教材中的经典巨制《雷·卡法国视唱教程》,其中所遵循的音乐文化中特有的整体性、完整性的思维逻辑,以及各音乐要素之间的高度有机整合等,成为视唱练耳学科中“反还原论”的典型例子。事实证明,长期以来占主导地位的“还原论”对于一些人类复杂现象的解释,如社会经济、政治文化、以及艺术,其中包括音乐文化,已经表现出难以前行的病灶,因此,跳出自然科学中“还原论”思维逻辑,遵循音乐文化作为复杂体系范畴的事实,重新审视视唱练耳学科的体系构建,对于该学科的建设,尤其视唱练耳本土化的教学与发展,有着重要的启示作用。 展开更多
关键词 “还原论” “反还原论 “简单体系” “复杂体系” 音乐基础性训练 《雷卡尔视唱教程》 视唱练耳教学体系 音乐文化圈
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论科学哲学的“还原论原则”及其所招致的各种批判
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作者 朱荣英 《河南教育学院学报(哲学社会科学版)》 2009年第1期73-75,共3页
经验"还原论原则",是西方科学哲学的理论精髓。其核心内容在于:坚信任何一种真正的科学知识都是从具体经验向"普遍概括"所作的一种"语义提升",只有通过各种方法彰显出与之相应的"经验蕴涵",科... 经验"还原论原则",是西方科学哲学的理论精髓。其核心内容在于:坚信任何一种真正的科学知识都是从具体经验向"普遍概括"所作的一种"语义提升",只有通过各种方法彰显出与之相应的"经验蕴涵",科学的合法性基础才得以确证。但随着这一原则的深入贯彻,它逐步陷入了理论困境并相继招致了"否证论"、"整体论"、"历史论"对之抨击。这表明,若不彻底抛弃这一偏见而只是做些内部调整,科学哲学无论如何将无从获得重大发展,甚至有走向自我消解的可能。 展开更多
关键词 科学哲学 “还原论原则” 现代经验主义
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论奎因对形而上学本体论的解构 被引量:5
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作者 胡玻 《四川大学学报(哲学社会科学版)》 CSSCI 北大核心 2004年第1期5-10,共6页
20世纪美国哲学家奎因从分析哲学内部对分析哲学提出了质疑与批判,但他批判逻辑实证主义经验论的目的并不是要捍卫传统的形而上学,而是要在克服狭隘经验论缺陷的基础上,力求从新的途径上达到对形而上学本体论的真正消解。这个工作又主... 20世纪美国哲学家奎因从分析哲学内部对分析哲学提出了质疑与批判,但他批判逻辑实证主义经验论的目的并不是要捍卫传统的形而上学,而是要在克服狭隘经验论缺陷的基础上,力求从新的途径上达到对形而上学本体论的真正消解。这个工作又主要是通过提出"本体论承诺"学说来展开的,奎因致力于将形而上学的本体论问题转换为语言学意义上的本体论承诺问题,实际上就是从实用主义立场出发对形而上学本体论的解构。 展开更多
关键词 奎因 形而上学本体论解构 “还原论”教条 本体论承诺
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A method based on potential theory for calculating air ca formation of an air cavity resistance reduction ship 被引量:8
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作者 李云波 吴晓宇 +1 位作者 马勇 王金光 《Journal of Marine Science and Application》 2008年第2期98-101,共4页
This research is intended to provide academic reference and design guidance for further studies to determine the most effective means to reduce a ship’s resistance through an air-cavity. On the basis of potential the... This research is intended to provide academic reference and design guidance for further studies to determine the most effective means to reduce a ship’s resistance through an air-cavity. On the basis of potential theory and on the assumption of an ideal and irrotational fluid, this paper drives a method for calculating air cavity formation using slender ship theory then points out the parameters directly related to the formation of air cavities and their interrelationships. Simulations showed that the formation of an air cavity is affected by cavitation number, velocity, groove geometry and groove size. When the ship’s velocity and groove structure are given, the cavitation number must be within range to form a steady air cavity. The interface between air and water forms a wave shape and could be adjusted by an air injection system. 展开更多
关键词 air cavity resistance reduction forming of air cavity potential theory cavitation number
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Reveal the nature of particle size effect for CO_(2) reduction over Pd and Au 被引量:1
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作者 Piaoping Yang Lulu Li +1 位作者 Zhi-Jian Zhao Jinlong Gong 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第5期817-823,共7页
Small cluster and periodic surface models with low coverages of intermediates are frequently employed to investigate reaction mechanisms and identify active sites on nanoparticles(NPs)in density functional theory(DFT)... Small cluster and periodic surface models with low coverages of intermediates are frequently employed to investigate reaction mechanisms and identify active sites on nanoparticles(NPs)in density functional theory(DFT)studies.However,diverse active sites on NPs cannot be sufficiently represented by these simple models,hampering the in-depth insights into the catalytic behavior of NPs.This paper describes the crucial roles of both model and coverage effect on understanding the nature of active sites for CO_(2)reduction over Au and Pd NPs using DFT calculations.Terrace sites exhibit higher selectivity for CO than edge sites on Au NPs,which is opposite to the results on Au periodic surfaces.This contradiction reveals the computational model effect on clarifying active site properties.For Pd catalysts,the coverage effect is more significant.On bare Pd NPs and periodic surfaces,the selectivity for CO at edge sites is nearly identical to that at terrace sites,whereas edge sites display higher selectivity for CO than terrace sites in the case of high CO coverages.Through considering the more realistic models and the coverage effect,we successfully describe the size effect of Au and Pd NPs on CO selectivity.More importantly,this work reminds us of the necessity of reasonable models in DFT calculations. 展开更多
关键词 Density functional theory CO_(2)reduction Coverage effects Catalyst model Nanoparticles
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From Quanta to Qualia: How a Paradigm Shift Turns Into Science
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作者 Deepak Chopra Menas C. Kafatos 《Journal of Philosophy Study》 2014年第4期287-301,共15页
Ever since the development of quantum mechanics in the first part of the 20th century, a new world view has emerged. Today, the physicalist objective assumption that objects exist independently of acts of observation ... Ever since the development of quantum mechanics in the first part of the 20th century, a new world view has emerged. Today, the physicalist objective assumption that objects exist independently of acts of observation has been challenged. The repercussions of this radical challenge to our common-sense perception of the world are far-reaching, although not yet generally realized. Here we argue that there is a complementary view to the way science which is being practiced, and that consciousness itself is primary and qualia form the foundation of experience. We outline the arguments of why the new science of qualia will tie objects that are being perceived to the subjective experience, through the units of subjective experience called qualia. If there is a reality that exists outside of perceptions in consciousness, it is indeed inconceivable. The reason is that once one subtracts everything that one can sense, imagine, feel, or think about, there's nothing left. Since qualia are subjective, they challenge the dominant world view of science as practiced today, which is reductionist, objective, and mathematical. Our view is a natural continuation of the quantum world view. We outline what the steps will have to be in order to fully develop the science of qualia. 展开更多
关键词 CONSCIOUSNESS quanta QUALIA Quantum Theory complementarity RECURSION
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Decentralisation: New Values and New Rights
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作者 J. Alberto Del Real Alcalá 《Sociology Study》 2014年第3期199-210,共12页
The aim of this paper is to challenge the traditional or standard view of the current processes of decentralisation within institutions and administrations, in order to reconstruct the dynamic of such processes in ter... The aim of this paper is to challenge the traditional or standard view of the current processes of decentralisation within institutions and administrations, in order to reconstruct the dynamic of such processes in terms of new values and new rights. Therefore, this paper censures the "reductionist" vision of decentralisation that envisages it merely as an administrative and institutional event and, in contrast, develops a concept of decentralisation as a social, political, and legal process linked to new constitutional values and new fundamental rights, whereby, it might be included within the sphere of a general theory of rights and take on an important role within this area. This work vindicates the idea that contemporary decentralization must form a part of the historical processes of the generalisation and specification of rights where in the goal is the fulfilment of the following maxim: rights for all and not merely for a few. To achieve this goal, decentralisation can incorporate the instrument of "positive discrimination" as a "strategy for equality", which can employ to create "specific rights" aims primarily at the members of the most vulnerable groups. 展开更多
关键词 Decentralisation constitutional values specific rights
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Adsorption of NO and NH_3 over CuO/γ-Al_2O_3 catalyst 被引量:2
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作者 赵清森 孙路石 +3 位作者 刘勇 苏胜 向军 胡松 《Journal of Central South University》 SCIE EI CAS 2011年第6期1883-1890,共8页
The selective catalytic reduction reaction belongs to the gas-solid multiphase reaction, and the adsorption of NH3 and NO on CuO/γ-Al2O3 catalysts plays an important role in the reaction. Performance of the CuO/γ-Al... The selective catalytic reduction reaction belongs to the gas-solid multiphase reaction, and the adsorption of NH3 and NO on CuO/γ-Al2O3 catalysts plays an important role in the reaction. Performance of the CuO/γ-Al2O3 catalysts was explored in a fixed bed adsorption system. The catalysts maintain nearly 100% NO conversion efficiency at 350℃. Comprehensive tests were carried out to study the adsorption behavior of NH3 and NO over the catalysts. The desorption experiments prove that NH3 and NO are adsorbed on CuO/γ-Al2O3 catalysts. The adsorption behaviors of NH3 and NO were also studied with the in-situ diffusion reflectance infrared Fourier transform spectroscopy methods. The results show that NH3 could be strongly adsorbed on the catalysts, resulting in coordinated NH3 and NH4+. NO adsorption leads to the formation of bridging bidentate nitrate, chelating bidentate nitrate, and chelating nitro. The interaction of NH3 and NO molecules with the Cu2+ present on the CAl2O3 (100) surface was investigated by using a periodic density functional theory. The results show that the adsorption of all the molecules on the Cu2+ site is energetically favorable, whereas NO bound is stronger than that of NH3 with the adsorption site, and key information about the structural and energetic properties was also addressed. 展开更多
关键词 CUO/Γ-AL2O3 NH3 NO ADSORPTION diffusion reflectance infrared Fourier transform spectroscopy density functionaltheory
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La-doped TiO_(2) nanorods toward boosted electrocatalytic N_(2)-to-NH_(3)conversion at ambient conditions 被引量:3
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作者 Li Li Haijun Chen +12 位作者 Lei Li Baihai Li Qianbao Wu Chunhua Cui Biao Deng Yonglan Luo Qian Liu Tingshuai Li Fang Zhang Abdullah M.Asiri Zhe-Sheng Feng Yan Wang Xuping Sun 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第10期1755-1762,共8页
Electrochemical N_(2) reduction provides a green and sustainable alternative to the Haber-Bosch technology for NH_(3 )synthesis.However,the extreme inertness of N_(2) molecules is a formidable challenge,which requires... Electrochemical N_(2) reduction provides a green and sustainable alternative to the Haber-Bosch technology for NH_(3 )synthesis.However,the extreme inertness of N_(2) molecules is a formidable challenge,which requires the development of an active electrocatalyst to drive the N_(2) reduction reaction(NRR)for NH_(3) production at ambient conditions.Herein,we demonstrate the development of La-doped TiO_(2) nanorods as an efficient NRR electrocatalyst for ambient NH3 synthesis.The optimized La-TiO_(2) catalyst offers a large NH_(3) yield of 23.06 pg h1 mgcat 1 and a high Faradaic efficiency of 14.54%at-0.70 V versus reversible hydrogen electrode in 0.1 M L1CIO_(4),outperforming most La-and Ti-based catalysts reported before.Significantly,it also demonstrates high electrochemical stability and its activity decay is negligible after 48 h test.The mechanism is further revealed by density functional theory calculations. 展开更多
关键词 La doping Electrocatalytic N2 reduction Oxygen vacancy TiO_(2) Density functional theory
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Enhanced oxygen reduction reaction performance over Pd catalysts by oxygen-surface-modified SiC 被引量:1
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作者 Jing Li Xiang Sun +3 位作者 Yongzheng Duan Dongmei Jia Yuejin Li Jianguo Wang 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第6期963-970,共8页
Obtaining a detailed understanding of the surface modification of supports is crucial;however,it is a challenging task for the development and large-scale fabrication of supported electrocatalysts that can be used as ... Obtaining a detailed understanding of the surface modification of supports is crucial;however,it is a challenging task for the development and large-scale fabrication of supported electrocatalysts that can be used as alternatives to Pt-based catalysts for the oxygen reduction reaction(ORR).In this study,commercial silicon carbide(SiC)was modified through surface oxidization(O-SiC)to support the use of Pd nanoparticles(Pd NPs)as electrocatalysts for ORR.The obtained Pd/O-SiC catalysts exhibited better ORR activity,stronger durability,and higher resistance to methanol poisoning than that exhibited by commercial Pt/C.The role of the support in enhancing the ORR performance,especially the oxidization of SiC surfaces,was discussed in detail based on the experimental characterizations and density functional theory calculations.The underlying mechanism of the superior ORR performance of Pd/O-SiC catalysts was attributed to the charge transfer from SiC_(x)O_(y)to Pd NPs on the surfaces of SiC and the strong metal–support interactions(SMSIs)between Pd and SiC_(x)O_(y).The charge transfer enhanced the ORR activity by inducing electron-rich Pd,increased the adsorption of the key intermediate OOH,and decreased the Gibbs free energy of the critical ORR step.Furthermore,SMSIs enhanced the ORR stability of the Pd/O-SiC catalyst.This study provided a facile route for designing and developing highly active Pd-based ORR electrocatalysts. 展开更多
关键词 Silicon carbide Surface oxidization Oxygen reduction reaction Density functional theory Charge transfer Electron-rich Pd
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CO_(2) reduction reaction pathways on single‐atom Co sites:Impacts of local coordination environment 被引量:2
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作者 Haixia Gao Kang Liu +4 位作者 Tao Luo Yu Chen Junhua Hu Junwei Fu Min Liu 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第3期832-838,共7页
Single‐atom catalysts have been proposed as promising electrocatalysts for CO_(2) reduction reactions(CO_(2)RR).Co‐N_(4) active sites have attracted wide attention owing to their excellent CO selectivity and activit... Single‐atom catalysts have been proposed as promising electrocatalysts for CO_(2) reduction reactions(CO_(2)RR).Co‐N_(4) active sites have attracted wide attention owing to their excellent CO selectivity and activity.However,the effect of the local coordination environment of Co sites on CO_(2) reduction reaction pathways is still unclear.In this study,we investigated the CO_(2) reduction reaction pathways on Co‐N_(4) sites supported on conjugated N_(4)‐macrocyclic ligands with 1,10‐phenanthroline subunits(Co‐N_(4)‐CPY)by density functional theory calculations.The local coordination environment of single‐atom Co sites with N substituted by O(Co‐N_(3)O‐CPY)and C(Co‐N_(3)C‐CPY)was studied for comparison.The calculation results revealed that both C and O coordination break the symmetry of the primary CoN_(4) ligand field and induce charge redistribution of the Co atom.For Co‐N_(4)‐CPY,CO was confirmed to be the main product of CO_(2)RR.HCOOH is the primary product of Co‐N_(3)O‐CPY because of the greatly increased energy barrier of CO_(2) to*COOH.Although the energy barrier of CO_(2) to*COOH is reduced on Co‐N_(3)C‐CPY,the desorption process of*CO becomes more difficult.CH3OH(or CH_(4))are obtained by further*CO hydrogenation reduction when using Co‐N_(3)C‐CPY.This work provides new insight into the effect of the local coordination environment of single‐atom sites on CO_(2) reduction reaction pathways. 展开更多
关键词 Coordination environment Product selectivity Single‐atom catalyst CO_(2)reduction reaction DFT calculation
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Hexanuclear ring cobalt complex for photochemical CO_(2) to CO conversion 被引量:1
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作者 Xiangyu Meng Rui Li +6 位作者 Junyi Yang Shiming Xu Chenchen Zhang Kejia You Baochun Ma Hongxia Guan Yong Ding 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第9期2414-2424,共11页
Photosynthesis in nature has been deemed as the most significant biochemical reaction,which maintains a relatively stable content of O_(2) and CO_(2) in the atmosphere.Herein,for a deeper comprehension of natural phot... Photosynthesis in nature has been deemed as the most significant biochemical reaction,which maintains a relatively stable content of O_(2) and CO_(2) in the atmosphere.Herein,for a deeper comprehension of natural photosynthesis,an artificial photosynthesis model reaction of photochemical CO_(2) to CO conversion(CO_(2)+2 H^(+)+2e^(-)→CO+H_(2)O)catalyzed by a homogeneous hexanuclear ring cobalt complex{K_(2)[CoO_(3)PCH_(2)N(CH_(2)CO_(2))_(2)]}_(6)(Co6 complex)is developed.Using the[Ru(bpy)_(3)]^(2+)as a photosensitizer and TEOA as a sacrificial electron donor,an optimal turnover frequency of 503.3 h^(‒1) and an apparent quantum efficiency of 0.81%are obtained.The good photocatalytic CO_(2) reduction performance is attributed to the efficient electron transfer between Co6 complex and[Ru(bpy)_(3)]^(2+),which boosts the photogenerated carriers separation of the photosensitizer.It is confirmed by the j‐V curves,light‐assisted UV‐vis curves,steady‐state photoluminescence spectra and real‐time laser flash photolysis experiments.In addition,the proposed catalytic mechanism for CO_(2) reduction reaction catalyzed by the Co6 complex is explored by the potassium thiocyanate poison experiment,Pourbaix diagram and density functional theory calculations. 展开更多
关键词 PHOTOSYNTHESIS Homogeneous catalysis CO_(2)reduction reaction Density functional theory Hexanuclear ring cobalt complex
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Solvation structure and dynamics of Li and LiO_(2)and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations
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作者 Behnaz Rahmani Didar a Axel Groß 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2022年第11期2850-2857,共8页
Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three or... Density functional theory calculations together with ab initio molecular dynamics(AIMD)simulations have been used to study the solvation,diffusion and transformation of Li^(+)and LiO_(2)upon O_(2)reduction in three organic electrolytes.These processes are critical for the performance of Li-air batteries.Apart from studying the structure of the solvation shells in detail,AIMD simulations have been used to derive the diffusivity and together with the Blue Moon ensemble approach to explore LiO_(2)formation from Li^(+)and O_(2)−and the subsequent disproportionation of 2LiO_(2)into Li_(2)O_(2)+O_(2).By comparing the results of the simulations to gas phase calculations,the impact of electrolytes on these reactions is assessed which turns out to be more pronounced for the ionic species involved in these reactions. 展开更多
关键词 Li-air batteries Li oxide Oxygen reduction Density functional theory Ab initio molecular dynamics SOLVATION DIFFUSIVITY DISPROPORTIONATION
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Laws of Reduction of NO with Carbon Monoxide Using a Magnetic Field Effect
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作者 Aibassov Erkin Zhakenovich Yemelyanova Valentina Stepanovna Aibassov Gizatulla Yerkinovich Shakieva Tatyana Vladimirovna Abenov Bakhyt 《Journal of Chemistry and Chemical Engineering》 2014年第12期1162-1165,共4页
We first received the previously unknown pattern of the magnetic field and relativistic effects on chemical reactions in catalysis for example, reduction NO with monooxide carbon with used magnetic uranium catalysts, ... We first received the previously unknown pattern of the magnetic field and relativistic effects on chemical reactions in catalysis for example, reduction NO with monooxide carbon with used magnetic uranium catalysts, which is to reduce the activation energy of the reactants with increasing concentration of magnetic materials and due to the interaction and control of the motion of ions and electrons with atoms and attraction between ions by means of a magnetic field. 展开更多
关键词 Magnetic field effect reduction of NO carbon monoxide
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Catalytic activity of V_(2)CO_(2) MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions:A density functional theory calculation study
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作者 Zhongjing Deng Xingqun Zheng +3 位作者 Mingming Deng Li Li Li Jing Zidong Wei 《Chinese Journal of Catalysis》 SCIE EI CAS CSCD 2021年第10期1659-1666,共8页
Two-dimensional(2D)MXene and single-atom(SA)catalysts are two frontier research fields in catalysis.2D materials with unique geometric and electronic structures can modulate the catalytic performance of supported SAs,... Two-dimensional(2D)MXene and single-atom(SA)catalysts are two frontier research fields in catalysis.2D materials with unique geometric and electronic structures can modulate the catalytic performance of supported SAs,which,in turn,affect the intrinsic activity of 2D materials.Density functional theory calculations were used to systematically explore the potential of O-terminated V2C MXene(V_(2)CO_(2))-supported transition metal(TM)SAs,including a series of 3d,4d,and 5d metals,as oxygen reduction reaction(ORR)and hydrogen oxidation reaction(HOR)catalysts.The combination of TM SAs and V_(2)CO_(2)changes their electronic structure and enriches the active sites,and consequently regulates the intermediate adsorption energy and catalytic activity for ORR and HOR.Among the investigated TM-V_(2)CO_(2)models,Sc-,Mn-,Rh-,and PtMCCh showed high ORR activity,while Sc-,Ti-,V-,Cr-,and Mn-V_(2)CO_(2)exhibited high HOR activity.Specifically,Mn-and Sc-V_(2)CO_(2)are expected to serve as highly efficient and cost-effective bifunctional catalysts for fuel cells because of their high catalytic activity and stability.This work provides theoretical guidance for the rational design of efficient ORR and HOR bifunctional catalysts. 展开更多
关键词 Single atoms catalyst MXenes Oxygen reduction reaction Hydrogen oxidation reaction Density functional theory Fuel cells
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DFT studies on the SCR reaction mechanism of nitrogen monoxide with propylene catalyzed by copper oxide
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作者 田英 许晶 赵景祥 《Journal of Harbin Institute of Technology(New Series)》 EI CAS 2007年第3期389-391,共3页
The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surf... The SCR reaction mechanism of NO with C3H6catalyzed by CuO was studied by the method of Density Functional Theory(DFT)at the B3LYP/LanL2DZ levels.The optimized geometries of the stationary points on the potential surface were obtained and the transition state was confirmed by IRC and vibration analysis.The activation energy was calculated being 34.26 kJ/mol.It was shown that propylene reacted firstly with Cu forming intermediate,and then nitrogen monoxide immediately reacted with the intermediate to be reduced.It was proved to be a direct interaction mechanism. 展开更多
关键词 catalyst CuO PROPYLENE nitrogen monoxide immediate reaction mechanism DFT/B3 LYP calculation
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DFT study of CO_(2) electrochemical reduction on two-dimensional metal-based covalent organic frameworks
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作者 ZHAO Tingting TIAN Yu YAN Likai 《分子科学学报》 CAS 2024年第4期306-311,共6页
CO_(2) electrochemical reduction(CO_(2)ER)to high-value fuels and chemicals is a promising strategy for using CO_(2) as a carbon source.However,the large-scale application of CO_(2)ER is limited by the lack of efficie... CO_(2) electrochemical reduction(CO_(2)ER)to high-value fuels and chemicals is a promising strategy for using CO_(2) as a carbon source.However,the large-scale application of CO_(2)ER is limited by the lack of efficient and selective electrocatalysts.By means of density functional theory(DFT)calculations,the potential of transitional metal-based covalent organic frameworks(TM-COFs,TM=Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,and Ag)as CO_(2) reduction electrocatalysts was systematically studied.The results show that the single TM atom can be firmly anchored on COFs for forming stable single-atom catalysts.The TM atom in phthalocyanine has excellent catalytic activity towards CO_(2)ER,while the pyridine N in pyrazine is the active site of the hydrogen evolution reaction(HER).Among studied candidates,Co-COF and Rh-COF are predicted to have limiting potential of-0.66/-0.11 and-0.49/-0.49 V for CO_(2)ER/HER,respectively.The present study may provide a new strategy for designing novel bifunctional catalysts. 展开更多
关键词 CO_(2) reduction reaction density functional theory single-atom catalyst metal-based covalent organic frameworks
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Theoretical study on the structure and properties of five-membered cyclic carbonate-based electrolytes
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作者 XIONG Wentao LIN Ying PAN Xiumei 《分子科学学报》 CAS 2024年第3期275-282,共8页
Density functional theory is used to investigate the complexes structures and properties of poly(vinyl ethylene carbonate)(PVEC/LiTFSI)and poly(vinylene carbonate)(PVCA/LiDFOB)electrolytes containing five-membered rin... Density functional theory is used to investigate the complexes structures and properties of poly(vinyl ethylene carbonate)(PVEC/LiTFSI)and poly(vinylene carbonate)(PVCA/LiDFOB)electrolytes containing five-membered ring carbonate groups under the polymer/Li^(+)model and the polymer/lithium salt model.In addition,the calculated and experimental values of the oxidation potentials of the two electrolytes were compared,and the reasons for the differences in the oxidation potentials of the two electrolytes are elucidated.The calculation results show that the PVEC/LiTFSI has more free ion structures and diverse coordination structures compared to PVCA/LiDFOB electrolyte.This provides a reasonable theoretical explanation for its higher ionic conductivity and lower cation mobility number.The PVEC/LiTFSI electrolyte has a lower oxidation potential compared to the PVCA/LiDFOB electrolyte,which is attributed to the proton transfer that occurs during its oxidation. 展开更多
关键词 solid polymer electrolyte density functional theory coordination structure redox property
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Arsenic in Rice Soils and Potential Agronomic Mitigation Strategies to Reduce Arsenic Bioavailability: A Review 被引量:7
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作者 Lalith D.B.SURIYAGODA Klaus DITTERT Hans LAMBERS 《Pedosphere》 SCIE CAS CSCD 2018年第3期363-382,共20页
Soils used for rice (Oryza sativa L.) cultivation in some areas contain high concentrations of arsenic (As)due to irrigation with groundwater containing As and intensive use of agrochemicals or industrial residues... Soils used for rice (Oryza sativa L.) cultivation in some areas contain high concentrations of arsenic (As)due to irrigation with groundwater containing As and intensive use of agrochemicals or industrial residues containing As. To restrict rice uptake of As in these soils, approaches to reduce As input and bioavailability must be considered. One approach to reduce As input into rice soils or uptake by rice is cultivating rice under aerobic, intermittent flooding, or alternate wetting and drying (AWD) conditions, rather than in submerged soils, or use of irrigation water low in As. For reducing As bioavailability in soil, aerobic or AWD rice culture and application of biochar, sulfur (S), and/or rice polish to soil are promising. Moreover, use of As-hyperaecumulating plant species (e.g., Pteris vittata L.) in rotation or combinations with favourable plant species (e.g., Azolla, Chlorella, or Nannochloropsis species) can also be promoted, in addition to using rice cultivars that are tolerant to As. Though applications of high doses of phosphorus (P), iron (Fe), and silicon (Si) fertilizers have shown promise in many instances, these methods have to be practiced carefully, because negative effects have also been reported, although such incidents are rare. Major factors affecting As speciation and bioavailability in soil are chemical properties such as redox status, pH, and Fe, P, Si, and S concentrations, physical properties such as texture and organic matter, and biological properties such as methylation activity by soil microorganisms. However, as many of these factors interact, long-term examination under field conditions is needed before measures are recommended for and implemented in farmers' fields. 展开更多
关键词 amendment contaminated soils health risk hyperaccumulating plant remediation tolerant cultivar toxicity water management
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Basic functions and unramified local L-factors for split groups 被引量:1
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作者 LI Wen-Wei 《Science China Mathematics》 SCIE CSCD 2017年第5期777-812,共36页
According to a program of Braverman, Kazhdan and NgS, for a large class of split unramified reductive groups G and representations p of the dual group G, the unramified local L-factor L(s, π, ρ) can be expressed a... According to a program of Braverman, Kazhdan and NgS, for a large class of split unramified reductive groups G and representations p of the dual group G, the unramified local L-factor L(s, π, ρ) can be expressed as the trace of π(fρ,s) for a function fρ,s with non-compact support whenever Re(s) ≥ 0. Such a function should have useful interpretations in terms of geometry or eombinatories, and it can be plugged into the trace formula to study certain sums of automorphic L-functions. It also fits into the conjectural framework of Schwartz spaces for reductive monoids due to Sakellaridis, who coined the term basic functions; this is supposed to lead to a generalized Tamagawa-Godement-Jaequet theory for (G, ρ). In this paper, we derive some basic properties for the basic functions fρ,s and interpret them via invariant theory. In particular, their coefficients are interpreted as certain generalized Kostka-Foulkes polynomials defined by Panyushev. These coefficients can be encoded into a rational generating function. 展开更多
关键词 L-FUNCTION Satake isomorphism generalized Kostka-Foulkes polynomial
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