Density functional study of the adsorption of NO on Nin (n=1, 2, 3 and 4) clusters doped functionalized graphene support

被引：31
|
作者：
Gao, Zhengyang [1 ]
Li, Ang [1 ]
Liu, Xiaoshuo [1 ]
Ma, Chuanzhi [1 ]
Li, Xiang [1 ]
Yang, Weijie [1 ]
Ding, Xunlei [2 ]
机构：
[1] North China Elect Power Univ, Sch Energy & Power Engn, Baoding 071003, Peoples R China
[2] North China Elect Power Univ, Sch Math & Phys, Beijing 102206, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2019年 / 481卷
基金：
中国国家自然科学基金;
关键词：
Density functional theory; Ni-n cluster; Graphene-based support; Adsorption energy; Fermi softness; CO OXIDATION; SINGLE-ATOM; CATALYSTS; OXIDE; DFT; NANOCLUSTERS; ACTIVATION; REACTIVITY; EMISSIONS; SURFACE;
D O I：
10.1016/j.apsusc.2019.03.186
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：
Density functional theory calculations were used to study the adsorption of NO on Ni-n cluster (n = 1, 2, 3 and 4) doped graphene with different graphene-based support (single vacancy, one nitrogen decorated, two nitrogen decorated and three nitrogen decorated). The adsorption configuration, adsorption energy, charge transfer, density of states of NO on Ni-n/graphene are thoroughly studied. In addition, the d-band center and Fermi softness have been performed to consider the support effect. It is found that the support effect has a significant effect on the adsorption characteristics of NO molecule, which depends on the electronic structure of graphene-based support. The electronic structure can be characterized by the Fermi softness of the catalyst. Ni atom plays a more and more obvious role in NO adsorption process, with the increase of the number of Ni atoms. The Fermi softness is a great descriptors for the adsorption activity of the Ni-n/graphene. This result can contribute to the systematic study of graphene catalysts supported on metal clusters.
引用
收藏
页码：940 / 950
页数：11
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