Probing Methanol Adsorption on Two-Dimensional Nanoparticles: A Comprehensive Density Functional Theory Study

In this study, we employ density functional theory (DFT) to explore methanol adsorption on three two-dimensional nanomaterials: BN, Graphene, and AlN. We optimized eight BN and AlN sites and six Graphene sites. Our simulations reveal diverse adsorption configurations and energy levels, highlighting varying interaction strengths. AlN demonstrates superior adsorption capabilities, attributed to significant charge transfer. The strongest adsorption energies are (-۰.۵۵۳۲) eV for AlN, (-۰.۱۳۵۱) eV for BN, and (-۰.۰۷۳) eV for Graphene, with corresponding charge transfers of (+۰.۰۷۵), (+۰.۰۲۲), and (+۰.۰۰۴), respectively. Density-of-states analysis shows a decrease in the bandgap for AlN and BN, but no change for Graphene. These findings suggest AlN's potential for efficient methanol adsorption, making it suitable for gas separation and storage applications. This research underscores AlN's superiority over BN and Graphene for effective methanol adsorption.

کلیدواژه ها:

DFT ، Adsorption ، Methanol ، Boron Nitride ، Graphene ، Aluminum Nitride