Calculation of the adsorption properties of Ca-doped MoS2 for welding gas based on first-principles
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.
First principlesWelding waste gasCa-doped MoS2Adsorption performance
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