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We show that when TiO$_2$ anatase (001) is exposed to hydrogen plasma thatthe pristine surface termination becomes unfavorable to another, slightlymodified, surface. On this modified surface the topmost TiO$_2$ layer is intactbut out of registry with the bottom layers. Nevertheless, the modified surfacehas significantly improved ability to split water under exposure to sunlight.We show by explicit calculation of the water splitting reaction that the energybarrier that exists on a pristine surface is not present on the modifiedsurface. The valence band maximum of the surface is raised relative to thepristine surface, which is a favorable way of adjusting the band gap in TiO$_2$to the solar spectrum.

Hydrogen plasma favored modification of anatase TiO$_2$ (001) surface with desirable water splitting performance