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

Document Type : Articles


1 Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran.

2 Department of Chemistry, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia

3 Department of Chemistry, Sharif University & Technology, P.O. Box 11365-9516, Tehran, Iran


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.


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