期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 24, 页码 13384-13393出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b01512
关键词
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资金
- UK Engineering and Physical Sciences Research Council (EPSRC) [EP/I004424/1]
- UCL Impact studentship award
- EPSRC [EP/K000144/1, EP/K000136/1, EP/L000202/1]
- EPSRC [EP/K000136/1, EP/K000144/1, EP/I004424/1, EP/L000202/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I004424/1, EP/L000202/1, EP/K000136/1, EP/K000144/1] Funding Source: researchfish
We explore, from a theoretical perspective, the effect of particle size on the photo catalytic water splitting activity of TiO2 rutile (nano)particles by a combination of explicit quantum Chemistry calculations on a hydroxylated rutile nanoparticle in a realistic solvation environment and a comparison with the calculated properties of bulk ruffle (surfaces) from the literature. Specifically, we use density functional theory (DFT) and time-dependent DFT to calculate the nanoparticle thermodynamic driving force for the water splitting half-reactions and identify in the process the crucial role of self-trapping of the free charge carriers responsible for proton reduction and water oxidation.
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