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

Li-Min Liu, C. Zhang, G. Thornton, and A. Michaelides
Phys. Rev. B 85, 167402 – Published 5 April 2012

Abstract

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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  • Received 5 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.167402

©2012 American Physical Society

Authors & Affiliations

Li-Min Liu, C. Zhang, G. Thornton, and A. Michaelides

  • London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kingdom

Comments & Replies

Comment on “Structure and dynamics of liquid water on rutile TiO2(110)”

David J. Wesolowski, Jorge O. Sofo, Andrei V. Bandura, Zhan Zhang, Eugene Mamontov, Milan Předota, Nitin Kumar, James D. Kubicki, Paul R. C. Kent, Lukas Vlcek, Michael L. Machesky, Paul A. Fenter, Peter T. Cummings, Lawrence M. Anovitz, Adam A. Skelton, and Jörgen Rosenqvist
Phys. Rev. B 85, 167401 (2012)

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Original Article

Structure and dynamics of liquid water on rutile TiO2(110)

Li-Min Liu, Changjun Zhang, Geoff Thornton, and Angelos Michaelides
Phys. Rev. B 82, 161415(R) (2010)

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Issue

Vol. 85, Iss. 16 — 15 April 2012

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