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Reaction Pathway of Photocatalytic Water Splitting on Two-Dimensional TiO2 Nanosheets
journal contribution
posted on 2022-02-18, 07:05 authored by Ya-nan Jiang, Min Zhang, Xiao Zhang, Yuchen MaUsing
density functional theory and many-body Green’s function
theory, we examine the mechanism of the water splitting reaction photocatalyzed
by two-dimensional TiO2 nanosheets, which has gained attention
recently in the TiO2 community. We reveal the barriers
and the hole-transfer pathway in the reaction. Compared with its bulk
isomer phases, such as the rutile TiO2, the advantage of
the TiO2 nanosheet in this reaction is that the key reaction
intermediate Ti-OH has good hole-trapping capacity, which is extremely
beneficial for the oxidation half-reaction. However, the poor stability
of Ti-OH relative to its precursor is a negative factor for the reaction
on the TiO2 nanosheet and might have a huge effect on the
photocatalytic efficiency of the nanosheet. We find that introducing
Ti vacancies into the nanosheet to convert the TiO2 material
into a p-type semiconductor can make bridging oxygen atoms become
favorable active sites for water splitting and hence may be an effective
way to increase the photocatalytic efficiency.
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gained attention recentlybulk isomer phasesbody green ’introducing ti vacancies2 subphotocatalytic water splittingwater splittingphotocatalytic efficiencytype semiconductortrapping capacitytransfer pathwaypoor stabilityoxidation halfnegative factorhuge effecthence mayfunction theoryextremely beneficialeffective way