DOI: 10.1039/d6cp01565d ISSN: 1463-9076
Performance of molybdenum carbide MXenes for pollutant abatement and sensing
Ricardo Bermeo-Campos, Ángel Morales-García, Alejandro Trejo-Baños, Raúl Oviedo-Roa, Miguel Cruz-Irisson, Francesc IllasThe adsorption of H 2 S, NH 3 , and HCN pollutants on Mo-derived MXenes with different thicknesses and functionalizations is systematically investigated by means of density functional theory (DFT) combined with transition state theory (TST).