MXene V2CO2 Monolayer：a Promising Adsorbent to Capture Toxic NH3 Gas

The adsorption properties of ammonia on MXene V2CT2 (T = O, OH and F) monolayer have been studied by performing ab initio calculations, with particular focus on the effects of ammonia concentration and air humidity. The results demonstrate a moderate adsorption strength independent of NH3 coverage, a sharply decreasing electronic conductivity, an appreciable reduction in work function, a weakening interaction with F-and OH-terminated V2C monolayers, and further stabilization of air humidity on NH3 adsorption. These features high-light the vanadium carbide MXene as a suitable candidate for NH3 gas sensing and capturing at room temperature.