基于第一性原理计算Ca掺杂MoS_2对焊接气体的吸附性能

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Dmol3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.

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 adsorption 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.