Computational Identification of a New Adsorption Site of CO(2)on the Ag (211) Surface
文献类型：期刊论文
| 作者 | Guo, Shuai1,3; Li, Yao3; Liu, Lei3; Liu, Licheng2,4; Zhang, Xiangping2,3; Zhang, Suojiang3 |
| 刊名 | CHEMISTRYSELECT
 |
| 出版日期 | 2020-10-08 |
| 卷号 | 5期号:37页码:11503-11509 |
| 关键词 | Electrocatalysis CO(2)adsorption Silver Density functional theory |
| ISSN号 | 2365-6549 |
| DOI | 10.1002/slct.202003149 |
| 英文摘要 | 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 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. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; ELECTROCHEMICAL REDUCTION ; REACTION-MECHANISMS ; ENERGY CALCULATIONS ; CU(100) SURFACE ; CO2 REDUCTION ; ACTIVE-SITES ; METAL ; OXYGEN ; HYDROGENATION |
| 资助项目 | Key Program of National Natural Science Foundation of China[21978306] ; DNL Cooperation Fund, CAS[DNL180406] ; CAS Pioneer Hundred Talents Program |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000575923400012 |
| 出版者 | WILEY-V C H VERLAG GMBH |
| 资助机构 | Key Program of National Natural Science Foundation of China ; DNL Cooperation Fund, CAS ; CAS Pioneer Hundred Talents Program |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/42365]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Liu, Lei; Zhang, Suojiang |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Future Technol, Beijing 100049, Peoples R China 2.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 3.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 4.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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