Air pollution is a severe problem worldwide due to its harmful effects on human health and the environment. The scientific community is trying to control it through different approaches, from experimental to theoretical assessments. Here, we perform DFT calculations to describe the atomic process of CO2, NO2, and SO2 detection on single-atom doped graphene supported on molybdenum disulfide. Effective adsorption could also help remove pollutant molecules. Results indicate that SO2 and NO2 adsorb through chemical interactions with the different incorporated atomic species, whereas CO2 stands on top of the incorporated atoms through van der Waals interactions. Graphene/MoS2 heterostructure shows an improvement in the adsorption energy of SO2, NO2, and CO2 regarding the pristine layer. Upon interaction, the heterostructure changes its electronic properties as a function of the transition metal incorporated, suggesting a potential use in highly sensitive and selective pollution molecules sensor. Furthermore, the behavior of the heterostructure changes its electronic properties as a function of the transition metal used. We discuss in detail the effect of titanium atoms. Our results suggest that the graphene/molybdenum disulfide heterostructure could be used to sense and remove airborne pollutants.

Transition metal single-atom doped graphene supported on MoS2 monolayer generates selective detection of airborne pollutants

ACS Spring 2022

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