Elucidation of the local character of chemical reactivity through the time-resolved chromatographic analysis of local molecular properties of gaseous molecules adsorbed on solid surfaces

Metaxa, ED

dc.contributor.author	Metaxa, ED	en
dc.date.accessioned	2014-03-01T02:01:58Z
dc.date.available	2014-03-01T02:01:58Z
dc.date.issued	2011	en
dc.identifier.issn	19327447	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/29279
dc.subject.other	Adsorption desorption	en
dc.subject.other	Adsorption process	en
dc.subject.other	Experimental values	en
dc.subject.other	Gas-solid	en
dc.subject.other	Gaseous molecules	en
dc.subject.other	Inverse gas chromatography	en
dc.subject.other	Ionization energies	en
dc.subject.other	Lennard-Jones parameters	en
dc.subject.other	Molecular properties	en
dc.subject.other	Polarizabilities	en
dc.subject.other	Quantitative structure-property relationship models	en
dc.subject.other	Solid surface	en
dc.subject.other	Step-by-step	en
dc.subject.other	Time-resolved	en
dc.subject.other	Time-resolved analysis	en
dc.subject.other	Adsorption	en
dc.subject.other	Associated gas	en
dc.subject.other	Chromatographic analysis	en
dc.subject.other	Density functional theory	en
dc.subject.other	Desorption	en
dc.subject.other	Ionization of gases	en
dc.subject.other	Surface properties	en
dc.subject.other	Zinc oxide	en
dc.subject.other	Gas chromatography	en
dc.title	Elucidation of the local character of chemical reactivity through the time-resolved chromatographic analysis of local molecular properties of gaseous molecules adsorbed on solid surfaces	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp2089824	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp2089824	en
heal.publicationDate	2011	en
heal.abstract	The basic objective of this research work is to contribute to the understanding of ""how adsorption processes could be used in the determination of Lennard-Jones parameters for gaseous molecules adsorbed on a solid surface, by means of the time-resolved analysis of molecular properties, such as polarizabilities, ionization energies, electron affinities, electronegativities and hardness, which mirror the local character of chemical reactivity"". To this end, the well-known methodology of reversed-flow inverse gas chromatography, which provides us with real experimental values for significant physicochemical quantities illustrating the adsorption-desorption phenomenon step by step, is appropriately associated with quantitative structure-property relationship model and density functional theory. Finally, local molecular properties and Lennard-Jones parameters are determined for nine gas-solid systems at 323.2 K, namely: C2H6(g)/TiO2(s), C2H4(g)/TiO2(s), C2H2(g)/TiO2(s), C2H6(g)/Fe2O3(s), C2H4(g)/Fe2O3(s), C2H2(g)/Fe2O3(s), C2H6(g)/ZnO(s), C2H4(g)/ZnO(s), and C2H2(g)/ZnO(s). © 2011 American Chemical Society.	en
heal.journalName	Journal of Physical Chemistry C	en
dc.identifier.doi	10.1021/jp2089824	en
dc.identifier.volume	115	en
dc.identifier.issue	51	en
dc.identifier.spage	25389	en
dc.identifier.epage	25412	en