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Adsorption of nonmetallic elements on defect-free MgO(001) surface - DFT study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling. Uppsala Univ, Dept Phys & Astron, Sweden.
2015 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 632, p. 39-49Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 632, p. 39-49
Keyword [en]
Magnesium-oxide, Atomic adsorption, Electronic structure, Bond cleavage
National Category
Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-160384DOI: 10.1016/j.susc.2014.09.012ISI: 000347605600006Scopus ID: 2-s2.0-84907664147OAI: oai:DiVA.org:kth-160384DiVA, id: diva2:790935
Funder
Swedish Research Council
Note

QC 20150226

Available from: 2015-02-26 Created: 2015-02-19 Last updated: 2017-12-04Bibliographically approved

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