Theoretical investigation of the interaction between small molecules (H2X) and an Al2C monolayer. Potential applications in heterogeneous catalysis and sensors

NAHUEL MORENO YALET; VICTOR A. RANEA

Workshop; Workshop; IX Workshop on Novel on Novel Methods for Methods for ElectronicElectronic Structure Structure Calculations; 2021

Density functional theory (PBE), has been applied to study the adsorption of H2X molecules on the Al2C monolayer, with X = O, S, Se, Te. In this work, the potential use of the Al2C monolayer as a sensor of the small molecules H2S, H2Se and H2Te is studied. These molecules are toxic to humans and have an electronic structure similar to the water molecule (H2O), which is not toxic and it is difficult (or impossible) to remove under ambient conditions. Adsorption and dissociation energies are calculated. The density of states (DOS) of the pristine Al2C surface and the Al2C surface with adsorbed H2O is also calculated.