A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters

Dehghan MR 1 , Ahmadi S 2 , Mosapour Kotena Z 3 , Niakousari M 4

Affiliations 

  • 1 Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran
  • 2 Department of Chemistry, Firoozabad Branch, Islamic Azad University, Firoozabad, Iran. Electronic address: [email protected]
  • 3 Department of Chemistry, University of Malaya, Kuala Lumpur, Malaysia
  • 4 Department of Food Science and Technology, School of Agriculture, Shiraz University, Shiraz, Iran
J Mol Graph Model, 2021 06;105:107862.
PMID: 33588350 DOI: 10.1016/j.jmgm.2021.107862

Abstract

Metal nanoclusters have been considered as a new class of chemical sensors due to their unique electronic structures and the particular physicochemical properties. The interaction of N2 molecule with neutral and ionic magnesium nanoclusters Mg17q(q=0,±1), as well as neutral magnesium nanoclusters with the centrality of beryllium and calcium Mg16M (M=Be, Mg, and Ca) have been investigated using CAM-B3LYP/6-311+G(d) level of theory in the gas phase. The electronic properties of magnesium nanoclusters were significantly affected by the adsorption of N2 molecule. The NBO analysis revealed a charge transfer from the adsorbed N2 molecule to the nanocluster. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca-N2 complex. The negative value of the Gibbs free energy of Mg16Ca-N2 confirmed the spontaneous adsorption process. The estimated recovery time for Mg16Ca-N2 complex for 8-MR (0.089 s) and 4-MRs (0.075 s) illustrated a possible desorption process for N2 molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of N2 molecule.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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