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
发表期刊RSC ADVANCES
卷号7期号:55页码:34714-34721
摘要

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
收录类别SCI
WOS记录号WOS:000405485700052
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/5095
专题省部共建新疆特有药用资源利用重点实验室
通讯作者Gao, HW
作者单位Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Plant Resources, Chem Arid Reg, Urumqi 830011, Peoples R China
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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.
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