Recently, considerable attention has been focused on “black titania” nanomaterials obtained by reduction of anatase TiO2 in high temperature and pressure H2 atmosphere. These materials indeed show strong absorption in the visible and IR regions of the solar spectrum and are also able to catalyze hydrogen evolution from water in a stable and efficient manner. However, the atomic scale structure of the black TiO2 nanoparticles and the detailed mechanisms of their superior activity remain largely unknown. We have studied the interaction of H2 with anatase surfaces using reactive force field molecular dynamics simulations combined with first principles density functional calculations. Our results reveal the main reduction pathways of anatase, and the associated changes in the structural and electronic properties.

Formation and structure of black anatase TiO2: A combined force field and first principles study

253rd National Meeting (2017)

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