Theoretical assessment of oxygen adsorption behavior onto pristine, Be-and Ca-doped Mg۱۷ nanoclusters

Herein, the density functional theory (DFT) approach wasused to investigate the behavior of oxygen during theadsorption over the magnesium nanoclusters Mg۱۶M(M=Be, Mg, and, Ca). The electronic properties of Mg۱۶Mwere remarkably Under the influence of absorption of thefirst and second O۲ molecules. NBO analysis showedcharge transfer from nanoclusters to adsorbed O۲molecules. According to Eads and Δ𝐻 a thermodynamicallydesirable chemisorption process was foretoken. Thenegative values of Δ𝐺 are a witness to spontaneousadsorption. The DFT calculations show that the adsorptionof the second oxygen is energetic more desirable than thefirst molecule. The Mg۱۶Ca—O۲ complex with theminimum bond length and maximum Eads showed thestrongest uni and di-molecular O۲ adsorption.