Adsorption of NO on the SrFeO3 (001) surface: A DFT study

被引：14
作者：
Zhang, Yongjia [1 ]
Cao, Ensi [1 ]
Sun, Li [1 ]
Hu, Jifan [2 ]
机构：
[1] Taiyuan Univ Technol, Coll Phys & Optoelect, Key Lab Adv Transducers & Intelligent Control Sys, Minist Educ, Taiyuan 030024, Peoples R China
[2] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2015年 / 102卷
关键词：
Density functional theory (DFT); SrFeO3 (001) surface; Adsorption energy; Electron transfer; LAFEO3; 010; SURFACE; MOLECULES; CO;
D O I：
10.1016/j.commatsci.2015.02.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Density functional theory was used to investigate the adsorption of NO molecule on the SrFeO3 (001) surface. Results show that the NO prefers to be adsorbed on the FeO-terminated SrFeO3 (001) surface and the most stable configuration is Fe-NO structure. In the adsorption process electrons transfer from the surface to the NO molecule. The number of the electrons transferred when NO adsorption on the SrO-terminated SrFeO3 (001) surface is more than that of FeO-terminated SrFeO3 (001) surface. For the most stable Fe-NO configuration, NO could be adsorbed through the Fe-N bond due to the hybridization of the Fe-d and the N-p orbit. (C) 2015 Elsevier B.V. All rights reserved.
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收藏
页码：135 / 139
页数：5
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