A new deep hole-trapping site for water splitting on the rutile TiO2(110) surface
- 19 February 2021
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of Materials Chemistry A
- Vol. 9 (12), 7650-7655
- https://doi.org/10.1039/d1ta00532d
Abstract
The mechanism of the water photooxidation reaction on the rutile TiO2(110) surface has been extensively discussed but still remains highly controversial. By ab initio many-body Green's function theory, we discover a new deep hole-trapping site 2Ti6c–Obr–O–Ti5c which should be the key intermediate regulating the reaction. This site releases an O2 molecule after capturing two holes, producing a bridging oxygen vacancy simultaneously. Accompanied by a huge Stokes shift, electron–hole recombination at this site emits light around 1.5 eV. These two phenomena can solve the long-standing mysteries of surface roughening and photoluminescence at 810 nm observed experimentally. We find that introducing Ti vacancies into rutile to turn it into a p-type conductor can make H2O dissociate directly at bridging oxygen, so that photooxidation efficiency may be elevated substantially.Funding Information
- National Natural Science Foundation of China (21433006, 21573131, 21833004)
- Natural Science Foundation of Shandong Province (JQ201603)
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