Probing nuclear quantum effects in electrocatalysis via a machine-learning enhanced grand canonical constant potential approach
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DOI: 10.1038/s41467-025-58871-7
Abstract: Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum nature of transferring… read more here.
Keywords: canonical constant; constant potential; nuclear quantum; grand canonical ... See more keywords