ADSORPTION AND DECOMPOSITION OF NITROGEN OXIDES ON Al(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

被引：0

作者：

Xu, Chenhong ^{[1
]}

Zhou, Suqin ^{[1
]}

Li, Yuanrui ^{[1
]}

Zhang, Chi ^{[1
]}

Wei, Yunzhe ^{[1
]}

机构：

[1] Huaiyin Inst Technol, Fac Chem Engn, Natl & Local Joint Engn Res Ctr Deep Utilizat Tec, Key Lab Attapulgite Sci & Appl Technol Jiangsu Pr, Huaian 223003, Peoples R China

来源：

SURFACE REVIEW AND LETTERS | 2021年 / 28卷 / 11期

基金：

中国国家自然科学基金;

关键词：

Surface adsorption; density functional theory; NOx; Al(111) surface; DISSOCIATIVE ADSORPTION; NO2; REACTIVITY; MOLECULES; CO;

D O I：

10.1142/S0218625X21501043

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：

The interaction and adsorption of NOx(x=1,2) gas molecules on the Al(111) surface were investigated by the density functional theory (DFT) method. The adsorption structures, energies, charge transfer, and density of states (DOS) of the adsorbed NO, NO2 on the Al(111) were studied. The O, O '-bridge NO2* and the N, O-hcp NO* configurations are the most stable configurations of all the adsorption structures. The Bader charge analysis indicates that both NO2 and NO adsorption are accompanied by a back-donation from the top layer Al atoms to the adsorbates. The DOS of the adsorption structures shows that the pi orbitals (NO2) and the pi orbitals (NO) are available for accepting electron density. All these suggest that a strong interaction exists between the Al surface and the NOx(x=1,2). Furthermore, NO2 decomposes into NO and O with the further dissociating into N and O on Al(111), which is thermodynamic favorable and kinetics feasible.

引用

页数：10

共 28 条

[21] Particle size and reactivity of aluminum powders [J].