Discerning the precise mechanisms of photocatalytic energy conversion has long been a challenge. A computational multiscale approach reveals insights into the reaction pathways and rate-limiting steps of the oxygen evolution reaction, the bottleneck for water splitting on TiO2 surfaces.
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Iyer, A., Ertekin, E. Light on the path. Nat Catal 1, 240–241 (2018). https://doi.org/10.1038/s41929-018-0058-9