First principles study of O2 adsorption on reduced rutile TiO2-(110) surface under UV illumination and its role on CO oxidation
2013 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 2, 956-961 p.Article in journal (Refereed) Published
Oxidation of CO by O2 on the reduced rutile TiO2(110) surface under UV illumination has been explored by first-principles simulations. It is found that, at the ground state, the O2 molecule prefers to be adsorbed at the oxygen vacancy horizontally; whereas under photo excitation, it can capture a hole as it transforms itself into a near-perpendicular geometry. Such a photoexcited O2 can be effectively connected to the CO molecule to form a O-O-CO complex, which can then convert to CO2 by overcoming a small barrier. This mechanism can be applied to both low and high O2 coverage and is consistent with the off-normal desorption behavior of the CO2 observed in recent experiments.
Place, publisher, year, edition, pages
2013. Vol. 117, no 2, 956-961 p.
CO molecule, Co oxidation, Desorption behavior, First-principles simulations, First-principles study, Oxidation of CO, Photo-excitations, Rutile TiO, UV illuminations
IdentifiersURN: urn:nbn:se:kth:diva-118195DOI: 10.1021/jp310443pISI: 000313932800025ScopusID: 2-s2.0-84872725612OAI: oai:DiVA.org:kth-118195DiVA: diva2:605773
QC 201302152013-02-152013-02-132014-05-22Bibliographically approved