About: First Step in the Reaction of Zerovalent Iron with Water

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Here we present a comprehensive quantum chemical study of the simplest model system for the reactions of nanoscale zerovalent iron, i.e., the gas-phase reaction of an iron atom with water, to identify a theoretical method that provides reasonably accurate geometries and thermochemical data for selected iron compounds along the reaction path. The energies of selected stationary points on the ground electronic potential energy surface were systematically studied using HF and post-HF methods and selected DFT functionals using various basis sets up to the complete basis set. Scalar relativistic effects were modeled using the Douglas-Kroll-Hess Hamiltonian up to the fourth order, and the effects of valence plus outer-core electronic correlation were also evaluated. The gas-phase activation energy of the reaction between Fe and H2O is 23.6 kcal/mol including the ZPVE correction (deltaG?298K = 29.2 kcal/mol), and HFeOH is a stable intermediate lying 31.2 kcal/mol below the reactants (deltaG298K = 25.4 kcal/mol). Here we present a comprehensive quantum chemical study of the simplest model system for the reactions of nanoscale zerovalent iron, i.e., the gas-phase reaction of an iron atom with water, to identify a theoretical method that provides reasonably accurate geometries and thermochemical data for selected iron compounds along the reaction path. The energies of selected stationary points on the ground electronic potential energy surface were systematically studied using HF and post-HF methods and selected DFT functionals using various basis sets up to the complete basis set. Scalar relativistic effects were modeled using the Douglas-Kroll-Hess Hamiltonian up to the fourth order, and the effects of valence plus outer-core electronic correlation were also evaluated. The gas-phase activation energy of the reaction between Fe and H2O is 23.6 kcal/mol including the ZPVE correction (deltaG?298K = 29.2 kcal/mol), and HFeOH is a stable intermediate lying 31.2 kcal/mol below the reactants (deltaG298K = 25.4 kcal/mol). (en)
Title	First Step in the Reaction of Zerovalent Iron with Water First Step in the Reaction of Zerovalent Iron with Water (en)
skos:prefLabel	First Step in the Reaction of Zerovalent Iron with Water First Step in the Reaction of Zerovalent Iron with Water (en)
skos:notation	RIV/61989592:15310/11:10224906!RIV12-MSM-15310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GPP208/11/P463)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Otyepka, Michal Karlický, František
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	199862
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/11:10224906
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	zero-valent iron, water, reaction, reaction path, ab initio calculations (en)
http://linked.open.../riv/klicoveSlovo	reaction reaction path zero-valent iron ab initio calculations water
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6DF290B8D8CC]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Reaction Mechanisms of Iron Nanoparticles with Selected Pollutants Regional Centre of Advanced Technologies and Materials Research team development of the Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	7
http://linked.open...iv/tvurceVysledku	Otyepka, Michal Karlický, František
http://linked.open...ain/vavai/riv/wos	000294790400024
issn	1549-9618
number of pages	10 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct200372y
http://localhost/t...ganizacniJednotka	15310
is http://linked.open...avai/riv/vysledek of	First Step in the Reaction of Zerovalent Iron with Water First Step in the Reaction of Zerovalent Iron with Water

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