Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models.
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DOI: 10.1021/acs.jctc.1c00894
Abstract: Adsorption of organics in the aqueous phase is an area which is experimentally difficult to measure, while computational techniques require extensive configurational sampling of the solvent and adsorbate. This is exceedingly computationally demanding, which excludes… read more here.
Keywords: adsorption organics; adsorption; aqueous phase; thermodynamics ... See more keywords