Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS₂ (A = Mo, W) van der Waals heterostructures for removing airborne pollutants

Air pollution is a worldwide issue that affects human health and the environment. The scientific community tries to control it through different approaches, from experimental to theoretical assessments. Here, we perform DFT calculations to describe CO2, NO2, and SO2 detection on a single-atom (Ti, Cu, Zn, Pt) graphene supported on 2D molybdenum disulfide (MoS2) and tungsten disulfide (WS2). Transition metal single atoms on graphene improve the monolayer reactivity by generating an effective way to remove airborne pollutants. Results indicate that SO2 and NO2 chemically adsorb on all tested transition metals, whereas CO2 stands on top of the incorporated atoms through van der Waals interactions. Since strong Ti-O interactions appear, the Ti single-atom graphene/MoS2(WS2) systems efficiently remove CO2 from the environment. Compared to pristine graphene, our proposed heterostructures improve the SO2, NO2, and CO2 adsorption energies. The heterostructures' electronic properties change once the molecules interact with the transition metals, generating sensible and selective pollutant molecule detection and removal.