{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["15(1)"],"submitter":["Ruffman C"],"pubmed_abstract":["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 "],"journal":["Chemical science"],"pagination":["185-194"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC10732005"],"repository":["biostudies-literature"],"pubmed_title":["Dynamic sampling of liquid metal structures for theoretical studies on catalysis."],"pmcid":["PMC10732005"],"pubmed_authors":["Steenbergen KG","Ruffman C","Gaston N","Garden AL"],"additional_accession":[]},"is_claimable":false,"name":"Dynamic sampling of liquid metal structures for theoretical studies on catalysis.","description":"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 ","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Dec","modification":"2025-04-21T15:04:59.732Z","creation":"2025-04-21T15:04:59.732Z"},"accession":"S-EPMC10732005","cross_references":{"pubmed":["38131068"],"doi":["10.1039/d3sc04416e"]}}