中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface

文献类型:期刊论文

作者Li, XC (Li, Xiaochen)[ 1,2 ]; Gao, HW (Gao, Hongwei)[ 3 ]
刊名MATERIALS
出版日期2019
卷号12期号:9页码:1-15
关键词DFT calculations LaCoO3 (011) surface Ce doping electron transfer adsorption energy
ISSN号1996-1944
DOI10.3390/ma12091379
英文摘要

Using the density functional theory (DFT) method, we investigated the adsorption of NO on the undoped and Ce-doped LaCoO3 (011) surface. According to our calculations, the best adsorption site is not changed after Ce doping. When the NO molecule is adsorbed on the perfect LaO-terminated LaCoO3 (011) surface, the most stable adsorption site is hollow-top, which corresponds to the hollow-NO configuration in our study. After the substitution of La with Ce, the adsorption energy of hollow-NO configuration is increased. For the perfect CoO2-terminated LaCoO3 (011) surface, it is found that Co-NO configuration is the preferential adsorption structure. Its adsorption energy can also be enhanced after Ce doping. When NO molecule is adsorbed on the undoped and Ce-doped LaO-terminated LaCoO3 (011) surface with hollow-NO configuration, it serves as the acceptor and electrons transfer from the surface to it in the adsorption process. On the contrary, for the Co-NO configuration of undoped and Ce-doped CoO2-terminated LaCoO3 (011) surface, NO molecule becomes the donor and loses electrons to the surface.

WOS记录号WOS:000469757500020
源URL[http://ir.xjipc.cas.cn/handle/365002/5769]  
专题新疆理化技术研究所_省部共建新疆特有药用资源利用重点实验室
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources & Chem Arid Reg, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Ludong Univ, Sch Life Sci, Yantai 264025, Peoples R China
推荐引用方式
GB/T 7714
Li, XC ,Gao, HW . DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface[J]. MATERIALS,2019,12(9):1-15.
APA Li, XC ,&Gao, HW .(2019).DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface.MATERIALS,12(9),1-15.
MLA Li, XC ,et al."DFT Analysis of NO Adsorption on the Undoped and Ce-Doped LaCoO3 (011) Surface".MATERIALS 12.9(2019):1-15.

入库方式: OAI收割

来源:新疆理化技术研究所

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