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

• Published in: Physical chemistry chemical physics : PCCP 2023-12, Vol.25 (48), p.32883-3293
• Main Authors: Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Avila-Alvarado, Yuliana, Fernandez-Escamilla, H. N, Hernández Cocoletzi, Gregorio, Guerrero-Sanchez, J
• Format: Article
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d3cp03269h

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. Air pollution is a worldwide issue that affects human health and the environment. Van der Waals heterostructures based on graphene modified with transition metals generate selective pollutant molecule detection and removal.