Adsorption of toxic gases on metal doped C3N monolayer: A theoretical study

被引：3
|
作者：
Xu, Chan [1 ]
Hu, Yongxin [1 ]
Wang, Wei [1 ]
Ma, Jianyi [1 ]
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1208卷
关键词：
NO; 2; SO; First principle calculation; C; 3; N; Adsorption; MAGNETIC-PROPERTIES; NO2; NH3; MOS2; SO2; MOLECULES; BEHAVIOR; CARBON; BORON; AL;
D O I：
10.1016/j.comptc.2021.113559
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：
In this work, the adsorption properties of toxic gases (NOx and SO2) on metal (Ag, Cu, Al) doped C3N monolayer are studied by using the first principle calculation. To explore the possible application of doped C3N monolayer as NO2 and SO2 gases detection and capture materialsmetal, the structure and the adsorption behavior of gases in different doped C3N are studied along different directions. At the same time, we also consider the behavior of adsorption of gas molecules (H2O, N2, NO). The results show that metal doped C3N is a promising ideal material, which can be used as an ideal adsorbent and good sensing material for NOx and SO2.
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页数：8
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