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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/110
Title: Adsorption of nonmetallic elements on defect-free MgO(001) surface - DFT study
Authors: Pašti, Igor 
Baljozović, Miloš
Skorodumova, Natalia V.
Keywords: Atomic adsorption;Bond cleavage;Electronic structure;Magnesium-oxide
Issue Date: 1-Jan-2015
Journal: Surface Science
Abstract: 
Adsorption of 11 non-metals (H, B, C, N, O, F, Si, P, S, Cl and Br) on defect-free MgO(001) surface was investigate using DFT approach. Adsorption energies were found to be between - 0.56 eV (hydrogen adsorption) and - 2.63 eV (carbon adsorption). Charge transfer from substrate to adsorbate was observed to follow the periodicity in the Periodic Table of Elements, as increases from left to right and decreases from top to bottom. All investigated adsorbates prefer oxygen sites on MgO surface. The analysis of adsorbate-MgO(001) electronic structure suggested that the electronic structure of the O adsorption center and adsorbate atom is molecule-like and there is no strong interaction with MgO electronic bands. Based on the obtained dataset for adsorption energies of selected non-metallic adsorbates (X) the reactivity of MgO towards the bond cleavage in the cases of X-X, H-X and HO-X bonds was discussed. Obtained results point to weak reactivity of MgO(001) towards atomic adsorption and low activity for bond cleavage. However, these results can be used as a starting point for the functionalization of MgO, particularly in the cases where bond cleavage activity and surface-mediated stabilization of dissociation products are desired.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/110
ISSN: 0039-6028
DOI: 10.1016/j.susc.2014.09.012
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry