biostudies-literatureUnknown15(1)Ruffman CLiquid metals have recently emerged as promising catalysts that can outcompete their solid counterparts for many reactions. Although theoretical modelling is extensively used to improve solid-state catalysts, there is currently no way to capture the interactions of adsorbates with a dynamic liquid metal. We propose a new approach based on <i>ab initio</i> molecular dynamics sampling of an adsorbate on a liquid catalyst. Using this approach, we describe time-resolved structures for formate adsorbed on liquid Ga-In, and for all intermediates in the methanol oxidation pathway on Ga-Pt. This yields a range of accessible adsorption energies that take into account the at-temperature motion of the liquid metal. We find that a previously proposed pathway for methanol oxidation on Ga-Pt results in Chemical science185-194https://www.ebi.ac.uk/biostudies/studies/S-EPMC10732005biostudies-literatureDynamic sampling of liquid metal structures for theoretical studies on catalysis.PMC10732005Steenbergen KGRuffman CGaston NGarden ALfalseDynamic sampling of liquid metal structures for theoretical studies on catalysis.Liquid metals have recently emerged as promising catalysts that can outcompete their solid counterparts for many reactions. Although theoretical modelling is extensively used to improve solid-state catalysts, there is currently no way to capture the interactions of adsorbates with a dynamic liquid metal. We propose a new approach based on <i>ab initio</i> molecular dynamics sampling of an adsorbate on a liquid catalyst. Using this approach, we describe time-resolved structures for formate adsorbed on liquid Ga-In, and for all intermediates in the methanol oxidation pathway on Ga-Pt. This yields a range of accessible adsorption energies that take into account the at-temperature motion of the liquid metal. We find that a previously proposed pathway for methanol oxidation on Ga-Pt results in 2023-01-01T00:00:00Z2023 Dec2025-04-21T15:04:59.732Z2025-04-21T15:04:59.732ZS-EPMC107320053813106810.1039/d3sc04416e