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        Transition metal disulfide (MoTe2, MoSe2 and MoS2) were modified to improve NO2 gas sensitivity sensing

        Long Lin,Zhiyan Feng,Zhongzhou Dong,Hualong Tao,Chencheng Hu 한국공업화학회 2023 Journal of Industrial and Engineering Chemistry Vol.118 No.-

        For the detection of the more hazardous nitrogen oxides (NO2), there is a need to find a readily fabricated,low-cost, high-performance two-dimensional material. This paper selected three transition metal disulphides(TMDs), MoTe2, MoSe2 and MoS2, as materials for detecting NO2 molecules by density floodingtheory (DFT). The results show that the pure Mo(Te/Se/S)2 monolayer has a poor detection effect onNO2 molecules, and the modified monolayer exhibits better performance than its natural counterpartdue to the significant electron hybridization between the dopant and the gas molecules after the introductionof metal atoms on the surface. It also leads to significant changes in electronic properties andwork functions. The charge transfer mechanism based on Hirshfeld analysis shows that the charge transferfrom the modified substrate to the NO2 molecule improves the binding characteristics. And by discussingthe adsorption structure, adsorption energy, local electron density, density of states, andfrontier orbit theory, we show that MoTe2 is a promising material for gas detection and removal, whichwill provide experimentalists with theoretical guidance for the application of Mo(Te/Se/S)2 based sensingmaterials. Our work is important for predicting novel monosulfide sensing materials and extending theapplication of TMDs as chemical gas sensors in the field of environmental monitoring.

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