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. 2018 Jan 31;19(1):44–52. doi: 10.1080/14686996.2017.1410055

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© 2018 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 8. — Reaction pathway and reaction barrier of single water molecule dissociation on rutile (1 1 0) surface from CI-NEB simulation. Ti, O, and H atoms are highlighted in grey, red, and light blue, respectively.