4.6 Editorial Material

Reply to Comment on 'Structure and dynamics of liquid water on rutile TiO2(110)'

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PHYSICAL REVIEW B
卷 85, 期 16, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.167402

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  1. EPSRC [EP/F067496/1] Funding Source: UKRI
  2. Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish

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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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