期刊
PHYSICAL REVIEW B
卷 85, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.167402
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资金
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
The water-TiO2(110) interface is as important as it is controversial. In our recent density functional theory (DFT) study [Liu et al., Phys. Rev. B 82, 161415 (2010)], we showed (with several different exchange-correlation functionals) that water does not dissociate on the perfect TiO2(110) surface when care is taken to avoid artifacts resulting from the simulation cell used. Here, we report additional DFT-based molecular dynamics results that further support this view. We also briefly discuss some of the challenges involved in obtaining molecular-level understanding of the water-TiO2(110) interface. These are challenges that we, Wesolowski and co-workers, and many others have faced, challenges which have served to make this such an interesting and controversial system.
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