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- W2016329680 abstract "Improving photochemical water oxidation processes on sunlight absorbing materials requires understanding the photoelectrode-solution interface. We use ab initio density functional theory (DFT) + U to investigate the structure and energetics of water adsorbed on MnO:ZnO(001), a potential photoanode material we previously identified as having suitable band gaps and band edge placements for visible light induced water splitting. Our calculations show that there is a preference for molecular adsorption at water coverages of less than half a monolayer (ML). At higher coverages, cooperative water–water interactions facilitate water dissociation at the interface. We find that the work function is very sensitive to water dipole orientation and/or presence of hydroxyls on the surface. The computed phase diagram reveals the surface to be fairly hydrophilic with a preference for the first water ML to be 33% dissociated at 0.75 ML, 50% dissociated at 1 ML, and 50% dissociated at 2 ML water coverage under various conditions away from water-poor conditions." @default.
- W2016329680 created "2016-06-24" @default.
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- W2016329680 date "2013-11-01" @default.
- W2016329680 modified "2023-10-11" @default.
- W2016329680 title "Water adsorption on MnO:ZnO(001) — From single molecules to bilayer coverage" @default.
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- W2016329680 doi "https://doi.org/10.1016/j.susc.2013.07.023" @default.
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