NDLI: Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles

Content Provider	Springer Nature Link
Author	Wahab, Hilal S.
Copyright Year	2011
Abstract	The semi-empirical MSINDO method has been used to investigate the mode of adsorption of benzoic acid on the nano anatase TiO2 (100) surface. The (100) surface is modeled with a Ti36O90H36 cluster. Molecular dynamics simulations for the adsorption behavior of benzoic acid indicate it is linked to the TiO2 surface through interactions from the oxygen atoms of the carboxylic acid moiety with surface titanium atoms. The benzoic acid may be positioned with its aromatic ring either parallel or perpendicular relative to the surface, however the perpendicular adsorption mode is more stable. The calculated substrate-surface interaction energy is influenced by the number of linkages between the substrate and the surface as well as the degree of hydrogen bonding between the acid hydrogen and lattice oxygen atom. The greater stability of the perpendicular adsorption orientation is ascribed to the higher number of linkages between the substrate and the surface. It is concluded that the simplified model is sufficiently detailed to elucidate surface interactions. Figure Energetic favorability of anatase TiO2 nanoparticles
Starting Page	2709
Ending Page	2716
Page Count	8
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	6
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-11-25
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Adsorption Benzoic acid Model calculations Molecular dynamics Titanium oxide Computer Applications in Chemistry Computer Application in Life Sciences Life Sciences Health Informatics Molecular Medicine Biomedicine general
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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