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
吴浩伟 1李海侠 1刘钧 1张巍钟 1张善祥 1于镇1
作者信息
- 1. 桂林理工大学机械与控制工程学院,桂林 541006
- 折叠
摘要
工业焊接的过程中会产生焊接废气例如CO、NO2和CH4,这些气体会对工作人员的身心健康造成威胁,为解决这种废气吸附的需求,此文用基于密度泛函理论的第一性原理方法,搭建了 Ca掺杂MoS2的模型,用Dmo13模块研究掺杂后的电子结构,并计算了 Ca-MoS2吸附CO、CH4和NO2三种气体的态密度、电荷转移、吸附能、电子密度差等参数.结果表明Ca-MoS2对于CH4是一种物理吸附,主要是范德华力作用,而Ca-MoS2吸附CO和NO2是一种化学吸附,存在较强的吸附能力.此类掺杂有望制成新的气敏传感器等有益结果,该工作具有一定意义.
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引用本文复制引用
基金项目
广西自然科学基金(2021GXNSFAA220091)
出版年
2024
国家科技期刊平台
NSTL
万方数据