标题:Adsorption of NO on the SrFeO3(001) surface: A DFT study
作者:Zhang, Yongjia ;Cao, Ensi ;Sun, Li ;Hu, Jifan
作者机构:[Zhang, Yongjia ;Cao, Ensi ;Sun, Li ] Key Lab of Advanced Transducers and Intelligent Control System, College of Physics and Optoelectronics, Taiyuan 更多
通讯作者:Zhang, Yongjia
来源:Computational Materials Science
出版年:2015
卷:102
页码:135-139
DOI:10.1016/j.commatsci.2015.02.024
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. © 2015 Elsevier B.V. All rights reserved.
收录类别:EI
资源类型:期刊论文
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