A first-principles investigation of methane adsorption behaviour and optical properties on platinum-modified two-dimensional metal oxides

Utilizing first-principles calculations grounded in density functional theory, an exploration of the adsorption characteristics and optical attributes of methane gas on Pt/VO (Formula presented.) surfaces was undertaken. Initially, the adsorption capacity of methane on a pristine VO (Formula presented.) surface was scrutinised, revealing that methane exhibits a certain level of physical adsorption on this surface. Subsequently, platinum atoms were introduced onto the clean surface to identify optimal active sites. Based on the most stable platinum/VO (Formula presented.) substrate, methane gas was adsorbed onto the substrate surface, and the enhancement of adsorption performance due to platinum loading was assessed. Results indicated a significant increase in methane's adsorption energy on the surface post-platinum loading. Detailed electronic structure analysis confirmed that methane's adsorption on the Pt/VO (Formula presented.) surface is chemical in nature. Furthermore, systematic investigations into the optical properties of various configurations revealed a specific order of light sensitivity in the visible region:VO (Formula presented.) +Pt+CH (Formula presented.) > VO (Formula presented.) +Pt> VO (Formula presented.) +CH (Formula presented.) >VO (Formula presented.). These findings offer valuable theoretical insights for advancing gas optical sensors.