First Step in the Reaction of Zerovalent Iron with Water

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F11%3A10224906" target="_blank" >RIV/61989592:15310/11:10224906 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ct200372y" target="_blank" >http://dx.doi.org/10.1021/ct200372y</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct200372y" target="_blank" >10.1021/ct200372y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First Step in the Reaction of Zerovalent Iron with Water

Popis výsledku v původním jazyce

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 (deltaG29

Název v anglickém jazyce

First Step in the Reaction of Zerovalent Iron with Water

Popis výsledku anglicky

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 (deltaG29

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Svazek periodika

7

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2876-2885

Kód UT WoS článku

000294790400024

EID výsledku v databázi Scopus

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