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   Adsorption Behaviour of Co Molecule on Mg16m—O2 Nanostructures (M=Be, Mg, and Ca): A Dft Study  
نویسنده Dehghan Mahmood Reza ,Ahmadi Sara
منبع Journal Of Optoelectronical Nanostructures - 2021 - دوره : 6 - شماره : 1 - صفحه:1 -20
چکیده    In this study, density functional theory (dft) calculations were performed to investigate the adsorption of co molecule (via o and c atoms) on the surface of mg16m— o2 (m=be, mg, and, ca) nanostructures, m is the central atom, at the cam-b3lyp/6- 311+g(d) level of theory. the electronic properties of mg16m—o2 nanostructures were significantly affected by the adsorption of the co molecule. the nbo analysis revealed a charge transfer from the adsorbed co molecule to the mg16m—o2 nanostructure. based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted. the adsorption and binding energy values of the co molecule (via both o and c atoms) over the mg16m—o2 nanostructures have increased with increasing the atomic radius of the central atom in the nanostructures through a chemical and exothermic reaction. the mg16cao2―co complex with the smallest bond distance and the largest adsorption energy shows the most tendency to adsorb carbon monoxide molecule.
کلیدواژه Adsorption ,Carbon Monoxide ,Dft ,Electron Properties ,Magnesium Nanostructure
آدرس Islamic Azad University, Firoozabad Branch, Depatment Of Chemistry, Iran, Islamic Azad University, Firoozabad Branch, Depatment Of Chemistry, Iran
پست الکترونیکی s.ahmadi@iauf.ac.ir

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