Free Energy and Solvation Structure Analysis for Adsorption of Aromatic Molecules at Pt(111)/Water Interface by 3D-RISM Theory

Free Energy and Solvation Structure Analysis for Adsorption of Aromatic Molecules at Pt(111)/Water Interface by 3D-RISM Theory

The free energy change of aromatic molecules adsorbed at a Pt(111)/water interface was analyzed using the three-dimensional reference interaction site model (3D-RISM) theory with density functional theory (DFT), compared with the reported experimental data. The changes in the solvation structure ind...

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Veröffentlicht in:Chemistry letters 2022-07, Vol.51 (7), p.791-795
Hauptverfasser: Takamatsu, Akihiko, Higashi, Masahiro, Sato, Hirofumi
Format: Artikel
Sprache:eng
Schlagworte:
Adsorption
Density functional theory
Free energy
Molecular structure
Solvation
Structural analysis
Three dimensional analysis
Three dimensional models
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Zusammenfassung:The free energy change of aromatic molecules adsorbed at a Pt(111)/water interface was analyzed using the three-dimensional reference interaction site model (3D-RISM) theory with density functional theory (DFT), compared with the reported experimental data. The changes in the solvation structure induced by molecular adsorption were discussed.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.220215