Density functional theory based analyses of beryllium oxide fullerene assisted adsorptions of ammonia, phosphine, and arsine toxic gases towards sensing and removal prospective applications

Abstract

The gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH3), phosphine (PH3), and arsine (AsH3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH3, BeO-PH3, and BeO-AsH3 complexes with the adsorption strengths of −25.96, −8.75, −29.09 kcal/mol, respectively. The models were analyzed further based on the nature of interactions, in which the beryllium atom showed a significant role of the existence of interactions through the formation of direct Be…N, Be…P, and Be…As interactions. Analyses of structural features indicated a priority of formation for the BeO-AsH3 complex in comparison with the BeO-NH3 and BeO-PH3 complexes. The evaluated electronic features based on the frontier molecular orbitals and transferred charges also indicated a differential diagnosis of models along with a meaningful sensing activity of BeO for the gas substances. As a consequence, the successful formation of BeO-NH3, BeO-PH3, and BeO-AsH3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications.