Premium
Computational Identification of a New Adsorption Site of CO 2 on the Ag (211) Surface
Author(s) -
Guo Shuai,
Li Yao,
Liu Lei,
Liu Licheng,
Zhang Xiangping,
Zhang Suojiang
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202003149
Subject(s) - adsorption , density functional theory , electrochemistry , metal , chemistry , surface (topology) , chemical physics , density of states , computational chemistry , materials science , electrode , inorganic chemistry , physics , condensed matter physics , mathematics , geometry , organic chemistry
Nowadays, 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 CO 2 , 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 with p orbital energies, the d ‐band positions and charge transfers between Ag surfaces and CO 2 .