Revealing the molecular interplay of coverage, wettability, and capacitive response at the Pt(111)-water solution interface under bias.

ABSTRACT: While electrified interfaces are crucial for electrocatalysis and corrosion, their molecular morphology remains largely unknown. Through highly realistic ab initio molecular dynamics simulations of the Pt(111)-water solution interface in reducing conditions, we reveal a deep interconnection among electrode coverage, wettability, capacitive response, and catalytic activity. We identify computationally the experimentally hypothesised states for adsorbed hydrogen on Pt, H_UPD and H_OPD, revealing their role in governing interfacial water reorientation and hydrogen evolution. The transition between these two H states with increasing potential, induces a shift from a hydrophobic to a hydrophilic interface and correlates with a change in the primary electrode screening mechan

SUBMITTER: Raffone F 

PROVIDER: S-EPMC11850831 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature