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
ISSN1463-9076
EISSN1463-9084
卷号22期号:17页码:9600-9606
发表状态已发表
DOI10.1039/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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
个性服务
查看访问统计
谷歌学术
谷歌学术中相似的文章
[Liu, Hong]的文章
[Liu, Jian]的文章
[Yang, Bo]的文章
百度学术
百度学术中相似的文章
[Liu, Hong]的文章
[Liu, Jian]的文章
[Yang, Bo]的文章
必应学术
必应学术中相似的文章
[Liu, Hong]的文章
[Liu, Jian]的文章
[Yang, Bo]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。