原子与分子物理学报2024，Vol.41Issue(3)：26-32,7.DOI:10.19855/j.1000-0364.2024.031004
基于第一性原理计算Ca掺杂MoS2对焊接气体的吸附性能
Calculation of the adsorption properties of Ca-doped MoS2 for welding gas based on first-principles
摘要
Abstract
In the process of industrial welding,welding waste gas such as CO,NO2 and CH4 will be generated,which will pose a threat to the physical and mental health of workers.In order to solve this demand for waste gas adsorption,in this paper,we adopted a first-principles method based on density functional theory and built a model of Ca-doped MoS2 to study the electronic structure after doping with the Dmol3 module.At the same time,the density of states,charge transfer,adsorption energy,electron density difference and other parameters of Ca-MoS2 adsorbing CO,CH4 and NO2 were calculated.The results show that Ca-MoS2 is a physical adsorp-tion for CH4,mainly due to the van der Waals force,while Ca-MoS2 adsorption of CO and NO2 is a chemical adsorption with the strong adsorption capacity.This kind of doping is expected to produce new gas sensors and other useful results,and this work has certain significance.关键词
第一性原理/焊接废气/Ca掺杂MoS2/吸附性能Key words
First principles/Welding waste gas/Ca-doped MoS2/Adsorption performance分类
化学化工引用本文复制引用
吴浩伟,李海侠,刘钧,张巍钟,张善祥,于镇..基于第一性原理计算Ca掺杂MoS2对焊接气体的吸附性能[J].原子与分子物理学报,2024,41(3):26-32,7.基金项目
广西自然科学基金(2021GXNSFAA220091) （2021GXNSFAA220091）
