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OH frequency calculations for the hydroxylated MgO(001) surface
KTH, Superseded Departments, Biotechnology.
2002 (English)In: Molecular Simulation, ISSN 0892-7022, E-ISSN 1029-0435, Vol. 28, no 07-jun, 663-681 p.Article in journal (Refereed) Published
Abstract [en]

We have performed periodic Hartree-Fock calculations for OH groups adsorbed on the MgO(001) surface considering different surface coverages. Six types of OH groups are discussed: OH-, OH, H+, H and hydrogen-bonded OH and H. It is found that when both OH and H are present on the surface, the two groups are best described as OH-. We suggest that the highest-frequency fundamental band (similar to3750 cm(-1) in the experimental OH spectrum) is assigned to OH- groups adsorbed on top of Mg2+, while H+ adsorbed on top of O2- give rise to the broader band at similar to3550 cm(-1).

Place, publisher, year, edition, pages
2002. Vol. 28, no 07-jun, 663-681 p.
Keyword [en]
Hartree-Fock, MgO, hydroxylated surface, ab-initio, water dissociation, mgo(100) surface, mgo surfaces, basis sets, adsorption, molecules, hydrogen, powders
Identifiers
URN: urn:nbn:se:kth:diva-21612ISI: 000176122500012OAI: oai:DiVA.org:kth-21612DiVA: diva2:340310
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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