Most interestingly, an unexpected trend emerges at 0.5 ML coverage on rutile: water dissociation becomes unfavorable, while methanol dissociation is strongly promoted, as indicated by an almost vanishing water dissociation fraction and a methanol dissociation fraction of ∼ 50%.
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Understanding Adsorption and Reactions at Aqueous Oxide Interfaces with Neural Network Potential Molecular Dynamics.
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