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• W4221034102 abstract "The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with well-established methods such as electronic density functional theory and molecular dynamics. Here, we focus on the important case of a lithium ion in contact with the surface of graphite, and we perform a series of reference quantum Monte Carlo calculations that allow us to benchmark various electronic density functional theory functionals. We then fit an accurate carbon-lithium pair potential, which is used in molecular density functional theory calculations to determine the free energy of the adsorption of the ion on the surface in the presence of water. The adsorption profile in aqueous solution differs markedly from the gas phase results, which emphasize the role of the solvent on the properties of the double-layer." @default.
• W4221034102 created "2022-04-03" @default.
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• W4221034102 date "2022-03-07" @default.
• W4221034102 modified "2023-10-10" @default.
• W4221034102 title "Multi-scale simulation of the adsorption of lithium ion on graphite surface: From quantum Monte Carlo to molecular density functional theory" @default.
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• W4221034102 doi "https://doi.org/10.1063/5.0082944" @default.
• W4221034102 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35259900" @default.
• W4221034102 hasPublicationYear "2022" @default.
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