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

共 50 条

[41] Adsorption of Small Molecules on Niobium Doped Graphene: A Study Based on Density Functional Theory
Kumar, Jitendra
Nemade, Harshal B.
Giri, P. K.
IEEE ELECTRON DEVICE LETTERS, 2018, 39 (02) : 296 - 299
[42] Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene
Serincay, Nazmiye
Fellah, M. Ferdi
VACUUM, 2020, 175
[43] Stability and mobility of supported Nin (n=1-10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study
Cadi-Essadek, Abdelaziz
Roldan, Alberto
de Leeuw, Nora H.
FARADAY DISCUSSIONS, 2018, 208 : 87 - 104
[44] DFT study of the structural and electronic properties of small Nin (n=2-4) clusters
Cisneros, GA
Castro, M
Salahub, DR
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1999, 75 (4-5) : 847 - 861
[45] Density functional study of the interactions between dihydrogen and Pdn (n=1-4) clusters
Efremenko, I
German, ED
Sheintuch, M
JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (34): : 8089 - 8096
[46] N2O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations
Gholizadeh, Reza
Yu, Yang-Xin
Wang, Yujun
APPLIED SURFACE SCIENCE, 2017, 420 : 944 - 953
[47] A density functional study on the structures and energies of CnP4- (n=1∼7) clusters
Chen, MD
Dang, L
Liang, H
Liu, MH
Zhang, QE
ACTA CHIMICA SINICA, 2004, 62 (18) : 1669 - 1677
[48] A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters
Al-Odail, Faisal
Mazher, Javed
STRUCTURAL CHEMISTRY, 2023, 34 (04) : 1369 - 1383
[49] Density Functional Theory Study on [Ca(NH2)2]n (n=1∼5) Clusters
Chen Yu-Hong
Kang Long
Zhang Cai-Rong
Luo Yong-Chun
Li Yan-Long
Yuan Li-Hua
ACTA CHIMICA SINICA, 2008, 66 (18) : 2030 - 2036
[50] A density functional theory study of adsorption and dissociation of H2 molecule on small PdnAgm (n + m ≤ 4) metal clusters
Faisal Al-Odail
Javed Mazher
Structural Chemistry, 2023, 34 : 1369 - 1383

← 1 2 3 4 5 →