Understanding the influence of rare earth yttrium on surface characterizations of orthorhombic α-Mo2C(023) surface: A first-principle calculation approach

被引：4
|
作者：
Yang, Jianbing [1 ]
Pang, Xingzhi [2 ,3 ,4 ]
Pang, Mingjun [5 ]
Zhao, Yanjun [2 ,3 ,4 ]
Yang, Wenchao [2 ,3 ,4 ]
Zhan, Yongzhong [2 ,3 ,4 ]
机构：
[1] Guangxi Univ, Xingjian Coll Sci & Liberal Arts, Nanning 530004, Peoples R China
[2] Guangxi Univ, Guangxi Key Lab Proc Nonferrous Met & Featured Ma, Nanning 530004, Peoples R China
[3] Guangxi Univ, Sch Resources Environm & Mat, Nanning 530004, Peoples R China
[4] Guangxi Univ, Ctr Ecol Collaborat Innovat Aluminum Ind Guangxi, Nanning 530004, Peoples R China
[5] SAIC GM Wuling Automobile Co Ltd, Liuzhou 545007, Guangxi, Peoples R China
来源：
SURFACE SCIENCE | 2021年 / 708卷
基金：
中国国家自然科学基金;
关键词：
First-principles; Doping; Rare earth; Surface characterizations; Electronic structure; Hirshfeld analysis; PHOTOCATALYTIC ACTIVITY; ELECTRONIC-PROPERTIES; MO2C CATALYSTS; STABILITY; EFFICIENT; CO; CARBON;
D O I：
10.1016/j.susc.2021.121823
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A detailed theoretical study on clean and Y-doped orthorhombic ?-Mo2C(023) surface has been investigated by means of the first-principles calculations. The calculated surface energies of ?-Mo2C(023) surface indicated that the catalytic activity ?-Mo2C(023) surface decrease gradually with the increase of Mo chemical potential. It is demonstrated from the doped formation energy that the Y atom prefers to replace the Mo2 site of ?-Mo2C(023) surface and the doped formation energy of YM2/?-Mo2C(023) surface is lowest. The detailed work function calculations reveal that the doping of Y atom can facilitate the escaping of the electron from the ?-Mo2C(023) surface. According to the calculated results of electron density differences and density of state, it was found that the Y doping has a strongly influence on the electronic structures of ?-Mo2C(023) surface. Hirshfeld charge analysis found that the more charges are transferred from Y atom to the adjacent C atoms compared to Mo atoms.
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页数：6
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