Hsu, C.Y., Saadh, M.J., Taki, A.G., Mohammed, S.K., Bahair, H., Adthab, A.H., Abduvalieva, D., Mumtaz, H., Salem-Bekhit, M.M., Mirzaei, M., Da'i, M., Maaliw III, R.R., and Mosaddad, S.A.
The gas sensing and removal prospective was investigated in the current work to analyze a beryllium oxide (BeO) fullerene for the adsorptions of ammonia (NH 3), phosphine (PH 3), and arsine (AsH 3) toxic gases along with applications density functional theory (DFT) calculations. The optimization of models yielded the formations of interacting BeO-NH 3 , BeO-PH 3 , and BeO-AsH 3 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-AsH 3 complex in comparison with the BeO-NH 3 and BeO-PH 3 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-NH 3 , BeO-PH 3 , and BeO-AsH 3 complexes and their featured properties were found useful for approaching the sensing and removal prospective applications. [Display omitted] • Adsorptions of NH 3 , PH 3 , and AsH 3 toxic gases by a BeO fullerene were investigated. • Formations of BeO-NH 3 , BeO-PH 3 , and BeO-AsH 3 complexes were confirmed. • The strength order of complexes was found as BeO-AsH 3 > BeO-NH 3 > BeO-PH 3. • QTAIM analyses indicated the strength order of interactions as Be...As > Be...N > Be...P. • Electronic molecular orbitals variations indicated a sensing function. [ABSTRACT FROM AUTHOR]