Theoretical Assessment of Oxygen Adsorption Behavior onto Pristine, Be-and Ca-Doped Mg17 Nanoclusters

Herein, the density functional theory (DFT) approach was used to investigate the behavior of oxygen during the adsorption over the magnesium nanoclusters Mg16M (M=Be, Mg, and, Ca). The electronic properties of Mg16M were remarkably Under the influence of absorption of the first and second O2 molecules. NBO analysis showed charge transfer from nanoclusters to adsorbed O2 molecules. According to Eads and Δ𝐻 a thermodynamically desirable chemisorption process was foretoken. The negative values of Δ𝐺 are a witness to spontaneous adsorption. The DFT calculations show that the adsorption of the second oxygen is energetic more desirable than the first molecule. The Mg16Ca—O2 complex with the minimum bond length and maximum Eads showed the strongest uni and di-molecular O2 adsorption.