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Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces | |
2020-05-07 | |
发表期刊 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
ISSN | 1463-9076 |
EISSN | 1463-9084 |
卷号 | 22期号:17页码:9600-9606 |
发表状态 | 已发表 |
DOI | 10.1039/d0cp01042a |
摘要 | Electrochemical CO2 reduction reaction (CO2RR) provides a promising scenario to achieve carbon renewable energy storage and alleviate energy depletion. It was found experimentally in the literature that strain over Pd surfaces can adjust the activity and selectivity of electrocatalytic CO2RR. Here, using density functional theory (DFT) calculations and the Sabatier analysis method, we investigated the electrochemical reduction of CO2 to CO at different electric potentials over Pd surfaces with lattice strains of -2%, -1%, 1% and 2%. Four types of Pd surfaces with different structures and co-ordination numbers were considered, namely Pd(111), (100), (110) and (211). We obtained the differential adsorption energy of key intermediates in CO2RR, i.e. COOH and CO, with DFT as a function of CO coverage on these Pd surfaces. Further analysis showed that the adsorption energy at high coverage might be correlated with the Coulomb interaction energy between surface species. With the adsorbate-adsorbate interactions included in the analyses, we found that the strained Pd(111) surface shows the highest CO2RR activity among the four surfaces considered, which is consistent with previous experimental observations. These results highlight the significance of surface strain effects on the reactivity of CO2RR and provide guidance for practical catalyst development. |
收录类别 | SCI ; SCIE ; EI |
语种 | 英语 |
资助项目 | National Natural Science Foundation of China[21991152][21902102] ; Shanghai Young Eastern Scholar Program[QD2016049] |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
WOS记录号 | WOS:000532479300042 |
出版者 | ROYAL SOC CHEMISTRY |
EI入藏号 | 20202108698082 |
EI主题词 | Computation theory ; Density functional theory ; Electric potential ; Electrolytic reduction ; Lattice theory ; Strain |
EI分类号 | Ore Treatment:533.1 ; Precious Metals:547.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory:721.1 ; Probability Theory:922.1 ; Mathematical Statistics:922.2 ; Materials Science:951 |
WOS关键词 | ADSORBATE-ADSORBATE INTERACTIONS ; TOTAL-ENERGY CALCULATIONS ; ELECTROCHEMICAL REDUCTION ; CARBON-DIOXIDE ; UNDERSTANDING TRENDS ; ELECTROREDUCTION ; HYDROGENATION ; SELECTIVITY ; CONVERSION ; METHANOL |
原始文献类型 | Article |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/121086 |
专题 | 物质科学与技术学院_硕士生 物质科学与技术学院_PI研究组_杨波组 物质科学与技术学院_博士生 |
通讯作者 | Yang, Bo |
作者单位 | 1.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 2.Chinese Acad Sci, CAS Key Lab Law Carbon Convers Sci & Engn, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
第一作者单位 | 物质科学与技术学院 |
通讯作者单位 | 物质科学与技术学院 |
第一作者的第一单位 | 物质科学与技术学院 |
推荐引用方式 GB/T 7714 | Liu, Hong,Liu, Jian,Yang, Bo. Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22(17):9600-9606. |
APA | Liu, Hong,Liu, Jian,&Yang, Bo.(2020).Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(17),9600-9606. |
MLA | Liu, Hong,et al."Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.17(2020):9600-9606. |
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