The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide

被引：12
|
作者：
Kistanov, Andrey A. [1 ]
机构：
[1] Univ Oulu, Nano & Mol Syst Res Unit, Oulu 90014, Finland
来源：
NEW JOURNAL OF CHEMISTRY | 2020年 / 44卷 / 22期
基金：
芬兰科学院;
关键词：
CHARGE-TRANSFER; BLACK PHOSPHORUS; MOS2; MONOLAYER; OXIDATION; PHYSISORPTION; DEGRADATION; MECHANISMS; GRAPHENE; HYDROGEN;
D O I：
10.1039/d0nj01612h
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The adsorption of environmental gas molecules, i.e., NH3, NO, and NO2 on the gamma-PC surface has been studied using first-principles calculations. The lowest-energy configurations of these molecules on the gamma-PC surface were found and the adsorption energies were calculated. The NH3, NO, and NO2 molecules were found to be physisorbed on the gamma-PC surface. The analysis of the charge transfer between the molecules and the surface predicted NH3 and NO as donors to gamma-PC, while NO2 acted as an acceptor to gamma-PC. Remarkable changes in the band structure of gamma-PC were found upon the adsorption of NO2 on its surface. In addition, significant modulations in the work function of gamma-PC were observed after the adsorption of NH3 and NO.
引用
收藏
页码：9377 / 9381
页数：5
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