Pt atomic catalyst on MXene (Ti3C2O2) sheet: A superior candidate for enhanced adsorption and gas sensing of NH3, H2S and CO2

Abstract

In intelligent agriculture, the development of gas sensing technology has practical significance. In a bid to achieve fast, accurate and effective detection of noxious gases NH3, H2S and CO2 from breeding farms, Ti3C2O2, an excellent gas sensing material in the MXene family, was investigated by means of density functional theory (DFT) calculations. The optimal configuration of Pt atomic catalyst doped Ti3C2O2 sheet was obtained via the analysis of binding energy (−1.796 eV) and charge transfer (0.373 e). The adsorption energy, charge transfer, deformation charge density (DCD), density of states (DOS), average electrostatic potential, and work function of NH3, H2S and CO2 adsorbed on Ti3C2O2 and Pt-Ti3C2O2 sheet were further scrutinized. From comparative analysis against Ti3C2O2, Pt-Ti3C2O2 possesses excellent adsorption capacity, electron density rearrangement and electrostatic binding ability for the adsorption of NH3, H2S and CO2, among which the adsorption energy for NH3 is the largest (−2.593 eV). The results verify that Pt-Ti3C2O2 is a potential material for gas sensors, providing guidance for expanding the gas sensing application of MXene materials.