Change search
ReferencesLink to record
Permanent link

Direct link
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, 39-49 p.Article 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, 39-49 p.
Keyword [en]
Magnesium-oxide, Atomic adsorption, Electronic structure, Bond cleavage
National Category
Physical Chemistry Condensed Matter Physics
URN: urn:nbn:se:kth:diva-160384DOI: 10.1016/j.susc.2014.09.012ISI: 000347605600006ScopusID: 2-s2.0-84907664147OAI: diva2:790935
Swedish Research Council

QC 20150226

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Skorodumova, Natalia V.
By organisation
Multiscale Materials Modelling
In the same journal
Surface Science
Physical ChemistryCondensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 15 hits
ReferencesLink to record
Permanent link

Direct link