ArticleMolecules (Basel, Switzerland)2026
Correlations Between Vibrational Red Shifts, Electronic Structure, and Water Dissociation on Alloy Clusters: An Exploratory Computational Study.
Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Understanding the activation mechanism of water molecules is of fundamental importance for catalytic water dissociation via water splitting. In this study, we employed first-principles molecular dynamics simulations to investigate the catalytic dissociation of H
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