Computational modeling of surface stability, reactive intermediates, and barriers has been critical for untangling spectroscopy and measured catalytic reactivity of many metal oxide catalysts. In particular, the mechanism of water oxidation or oxygen evolution is well studied on the rutile TiO2 (110) surface but has not yet been mapped on other low-index Miller surfaces that are present in most experimental nanotitania catalysts. This is particularly problematic as just 64% of the surface of most rutile nanocrystals are (110) while the remaining portion is evenly divided between the (100) and (101) planes. Here first principles calculations provide new insights into water oxidation mechanisms and reactivity of the most common low-index Miller facets of rutile TiO2. Reactivity of four surfaces; (110), (101), (010), and (001); are explored along with the product selectivity of multistep electron transfer on each surface. A volcano plot can predict the selectivity and activity of low-index Miller facets of rutile TiO2, revealing both surface and mechanism of oxygen evolution on each surface.

Still more to learn from theory about catalysis of low-index TiO2 surfaces

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