Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional
Author:
Affiliation:
1. Key Laboratory for Advanced Materials
2. Centre for Computational Chemistry and Research Institute of Industrial Catalysis
3. East China University of Science and Technology
4. Shanghai 200237
5. P. R. China
Abstract
Using density functional theory calculations with HSE 06 functional, we obtained the structures of spin-polarized radicals on rutile TiO2(110), which is crucial to understand the photooxidation at the atomic level, and furthermore the thermodynamic stability of the radicals and their promotion effect on water photooxidation are also investigated.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04159C
Reference40 articles.
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