Recently, MoS2 in metallic 1T' phase has exhibited superior catalytic activity than its semiconducting 2H phase in the hydrogen evolution reaction (HER). Similar to HER, we also expected that 1T' phase has excellent gas sensing performance. Here, we investigated its gas adsorption behavior via first-principles calculations. The results suggest that monolayered and few-layered 1T'-MoS2 exhibit high selectivity and sensitivity toward NO molecules. Moreover, the adsorption of NO and NO2 molecules on 1T'-MoS2 can be significantly strengthened by tensile strain whereas the adsorption of other common gas molecules (e.g. CO, CO2, NH3, SO2) is strain insensitive. This distinct behavior suggests high selectivity of NOx over other gases on 1T'-MoS2 can be achieved through strain engineering. In addition, the Mo-edges of 1T'-MoS2 are found to be more active than the basal plane. Therefore, monolayered and few-layered 1T'-MoS2 sheets (both basal plane and edges) are promising gas sensing materials.

1T'-MoS2, a promising candidate for sensing NOx

2019 Fall National Meeting

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