XJIPC OpenIR  > 省部共建新疆特有药用资源利用重点实验室
Adsorption properties of NO molecules on the hexagonal LaCoO3 (001) surface: a density functional theory study
Liu, ZJ (Liu, Zhijie); Wang, YX (Wang, Yanxin); Gao, HW (Gao, Hongwei); Gao, HW
2017
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume7Issue:55Pages:34714-34721
Abstract

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory. There were two types of terminal configurations for the LaCoO3 (0 0 1) surface: CoO2- and LaO-terminated. We used the calculated adsorption energy, Mulliken and Hirshfeld charge analysis, the electron density difference and projected density of states analysis methods to determine the electronic and chemical properties of NO adsorbed on LaCoO3. We found that the Co-d and N-p orbitals played primary roles during electron transfer for NO adsorption on CoO2-terminated LaCoO3, and the O-p and N-p orbitals during the electron transfer for NO adsorption on LaO-terminated LaCoO3. Therefore, we assert that the optimal adsorption configuration is Co-NO (N-end of NO on adsorption CoO2-LaCoO3).

DOI10.1039/c7ra03213g
Indexed BySCI
WOS IDWOS:000405485700052
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5095
Collection省部共建新疆特有药用资源利用重点实验室
Corresponding AuthorGao, HW
AffiliationChinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources, Chem Arid Reg, Urumqi 830011, Peoples R China
Recommended Citation
GB/T 7714
Liu, ZJ ,Wang, YX ,Gao, HW ,et al. Adsorption properties of NO molecules on the hexagonal LaCoO3 (001) surface: a density functional theory study[J]. RSC ADVANCES,2017,7(55):34714-34721.
APA Liu, ZJ ,Wang, YX ,Gao, HW ,&Gao, HW.(2017).Adsorption properties of NO molecules on the hexagonal LaCoO3 (001) surface: a density functional theory study.RSC ADVANCES,7(55),34714-34721.
MLA Liu, ZJ ,et al."Adsorption properties of NO molecules on the hexagonal LaCoO3 (001) surface: a density functional theory study".RSC ADVANCES 7.55(2017):34714-34721.
Files in This Item:
File Name/Size DocType Version Access License
Adsorption propertie(1452KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, ZJ (Liu, Zhijie)]'s Articles
[Wang, YX (Wang, Yanxin)]'s Articles
[Gao, HW (Gao, Hongwei)]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, ZJ (Liu, Zhijie)]'s Articles
[Wang, YX (Wang, Yanxin)]'s Articles
[Gao, HW (Gao, Hongwei)]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, ZJ (Liu, Zhijie)]'s Articles
[Wang, YX (Wang, Yanxin)]'s Articles
[Gao, HW (Gao, Hongwei)]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface a density functional theory study.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.