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cond-mat.mtrl-sci2023★ 1 cited
Spontaneous Oxygen Vacancy Ionization Enhances Water Oxidation on BiVO
Nicklas Österbacka, Hassan Ouhbi, Francesco Ambrosio +1
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodyna…
cond-mat.mtrl-sci2019★ 1 cited
Band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio +3
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqu…