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Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface
Guo, Shuai1,2; Li, Yao1; Liu, Lei1; Liu, Licheng3,4; Zhang, Xiangping1,4; Zhang, Suojiang1
2020-10-08
Source PublicationCHEMISTRYSELECT
ISSN2365-6549
Volume5Issue:37Pages:11503-11509
AbstractNowadays, electrochemical reduction of CO(2)has been considered as an effective method to solve the problem of global warming. The primary challenge in studying the mechanism is to determine the adsorption states of CO2, since complicated metal surfaces often result in many different adsorption sites. Based on the density functional theory (DFT) calculations, we performed a computational study on the adsorption of CO(2)on the Ag electrode surface. The results show that the adsorption populations of CO(2)are extremely sensitive to the adsorption sites. Importantly, we found a new preferable adsorption position which is the step site of the (211) surface, having both oxygen atoms interacting with Ag atoms. Moreover, the adsorption populations were found with the order of (211)>(110)>(111)>(100). Subsequently, the adsorption characteristics were correlated withporbital energies, thed-band positions and charge transfers between Ag surfaces and CO2.
KeywordElectrocatalysis CO(2)adsorption Silver Density functional theory
DOI10.1002/slct.202003149
Language英语
WOS KeywordDENSITY-FUNCTIONAL THEORY ; ELECTROCHEMICAL REDUCTION ; REACTION-MECHANISMS ; ENERGY CALCULATIONS ; CU(100) SURFACE ; CO2 REDUCTION ; ACTIVE-SITES ; METAL ; OXYGEN ; HYDROGENATION
Funding ProjectKey Program of National Natural Science Foundation of China[21978306] ; DNL Cooperation Fund, CAS[DNL180406] ; CAS Pioneer Hundred Talents Program
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationKey Program of National Natural Science Foundation of China ; DNL Cooperation Fund, CAS ; CAS Pioneer Hundred Talents Program
WOS IDWOS:000575923400012
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/42366
Collection中国科学院过程工程研究所
Corresponding AuthorLiu, Lei; Zhang, Suojiang
Affiliation1.Chinese Acad Sci, Inst Proc Engn, CAS Key Lab Green Proc & Engn, Beijing Key Lab Ion Liquids Clean Proc,State Key, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Future Technol, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
4.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Guo, Shuai,Li, Yao,Liu, Lei,et al. Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface[J]. CHEMISTRYSELECT,2020,5(37):11503-11509.
APA Guo, Shuai,Li, Yao,Liu, Lei,Liu, Licheng,Zhang, Xiangping,&Zhang, Suojiang.(2020).Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface.CHEMISTRYSELECT,5(37),11503-11509.
MLA Guo, Shuai,et al."Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface".CHEMISTRYSELECT 5.37(2020):11503-11509.
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