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Issue 3, 2015
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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

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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 further calculate the thermodynamic stabilities of these radicals. By analyzing the results, we identify the structural features for hole trapping in the system, and reveal the mutual effects among the geometric structures, the energy levels of trapped hole states and their hole trapping capacities. Furthermore, the results from HSE 06 functional are compared to those from DFT + U and the stability trend of radicals against the number of slabs is tested. The effect of trapped holes on two important steps of the oxygen evolution reaction, i.e. water dissociation and the oxygen removal, is investigated and discussed.

Graphical abstract: 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

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Publication details

The article was received on 16 Sep 2014, accepted on 05 Nov 2014 and first published on 05 Nov 2014


Article type: Communication
DOI: 10.1039/C4CP04159C
Citation: Phys. Chem. Chem. Phys., 2015,17, 1549-1555
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    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

    D. Wang, H. Wang and P. Hu, Phys. Chem. Chem. Phys., 2015, 17, 1549
    DOI: 10.1039/C4CP04159C

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