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

页码：940 / 950

页数：11

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