Adsorbate Resonance Induces Water-Metal Bonds in Electrochemical Interfaces.

ABSTRACT: This study delves into the intricate interactions between surface-near species, OH and H₂O, on electrodes in electrochemical interfaces. These species are an inevitable part of many electrocatalytic energy conversion reactions such as the oxygen reduction reaction. In our modeling, we utilize high statistics on a dataset of complex solid solutions with high atomic variability to show the emergence of H₂O-metal covalent bonds under specific conditions. Based on density functional theory (DFT) calculations of adsorption energies on many thousands of different surface compositions, we provide a quantifiable physical understanding of this induced water covalency, which is rooted in simple quantum mechanics. Directional hydrogen bonding between surface-near H₂O

SUBMITTER: Nygaard MF 

PROVIDER: S-EPMC11811680 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature