Transition metal (Ti, Cu, Zn, Pt) single-atom modified graphene/AS 2 (A = Mo, W) van der Waals heterostructures for removing airborne pollutants.
Erika Camarillo-SalazarReyes Garcia-DiazMaría Teresa Romero de la CruzYuliana Avila-AlvaradoH N Fernandez-EscamillaGregorio Hernández CocoletziJonathan Guerrero SanchezPublished in: Physical chemistry chemical physics : PCCP (2023)
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 CO 2 , NO 2 , and SO 2 detection on a single-atom (Ti, Cu, Zn, Pt) graphene supported on 2D molybdenum disulfide (MoS 2 ) and tungsten disulfide (WS 2 ). Transition metal single atoms on graphene improve the monolayer reactivity by generating an effective way to remove airborne pollutants. Results indicate that SO 2 and NO 2 chemically adsorb on all tested transition metals, whereas CO 2 stands on top of the incorporated atoms through van der Waals interactions. Since strong Ti-O interactions appear, the Ti single-atom graphene/MoS 2 (WS 2 ) systems efficiently remove CO 2 from the environment. Compared to pristine graphene, our proposed heterostructures improve the SO 2 , NO 2 , and CO 2 adsorption energies. The heterostructures' electronic properties change once the molecules interact with the transition metals, generating sensible and selective pollutant molecule detection and removal.
Keyphrases
- room temperature
- transition metal
- human health
- molecular dynamics
- risk assessment
- heavy metals
- walled carbon nanotubes
- particulate matter
- air pollution
- density functional theory
- ionic liquid
- health risk
- health risk assessment
- mental health
- real time pcr
- loop mediated isothermal amplification
- molecular dynamics simulations
- drinking water
- sensitive detection