Theoretical assessment of oxygen adsorption behavior onto pristine, Be-and Ca-doped Mg17 nanoclusters

Herein, the density functional theory (DFT) approach wasused to investigate the behavior of oxygen during theadsorption over the magnesium nanoclusters Mg16M(M=Be, Mg, and, Ca). The electronic properties of Mg16Mwere remarkably Under the influence of absorption of thefirst and second O2 molecules. NBO analysis showedcharge transfer from nanoclusters to adsorbed O2molecules. 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 Mg16Ca—O2 complex with theminimum bond length and maximum Eads showed thestrongest uni and di-molecular O2 adsorption.