Dynamics of oxygen species on reduced TiO2(110) rutile

Yun Wang, Devina Pillay, Gyeong S. Hwang

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Using density functional theory calculations, we have investigated the adsorption and diffusion of oxygen species on the reduced TiO2(110) surface. We have found that molecular O2 strongly binds not only to O vacancies, but also to Ti(5c) neighbors, due to delocalization of unpaired electrons arising from removal of neutral bridging oxygen. Our results show that molecular O2 can jump across an oxygen vacancy and diffuse along a Ti(5c) row with moderate barriers. On the other hand, atomic O diffusion along a Ti(5c) row is rather unlikely at low temperatures (<300 K), because of the relatively higher probability of O-O formation from interaction with an adjacent bridging O(2c) atom. Based on our calculation results, we discuss the diffusion and healing of O vacancies associated with O2 adsorption.

Original languageEnglish
Article number193410
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
StatePublished - Nov 2004

Bibliographical note

Funding Information:
We greatly acknowledge the Welch Foundation (Grant No. F-1535) for their financial support, and TACC at the University of Texas at Austin for computing time.


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