The (010) surface of α-MoO3, a DFT + U study

Coquet, Rudy and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 2005. The (010) surface of α-MoO3, a DFT + U study. Physical chemistry chemical physics 7 (22) , pp. 3819-3828. 10.1039/b511044k

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Abstract

We apply periodic density functional theory to -MoO3 and its (010) surface. The formation energy and structure of defects in the form of surface oxygen vacancies are found to depend critically on the treatment of electron localisation which is achieved in the periodic model using the DFT + U method. Calculated vibrational states for the defect free surface are found to agree well with surface science experimental data and we show that the molybdenyl stretching mode is shifted to a lower frequency in the neighbourhood of a terminal oxygen vacancy. Adsorption of molecular oxygen at the defect site can result in O2, O2– or O22– surface species depending on the geometry of adsorption.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Subjects:	Q Science > QD Chemistry
Publisher:	RSC Publishing for the Owner Societies
ISSN:	14639076
Last Modified:	17 Oct 2022 08:55
URI:	https://orca.cardiff.ac.uk/id/eprint/1453

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