Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33142863" target="_blank" >RIV/61989592:15310/12:33142863 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp3097814" target="_blank" >http://dx.doi.org/10.1021/jp3097814</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp3097814" target="_blank" >10.1021/jp3097814</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study

Popis výsledku v původním jazyce

Interaction of water with iron surface is involved in many significant processes like corrosion and water treatment by zerovalent iron nanoparticles (nZVI). We used a density functional theory to study adsorption and chemical reaction of a single water molecule with two low-index surfaces of iron, Fe(100) and Fe(111). We used generalized gradient form (PW91) of the density functional and also range-separated hybrid functional (HSE06), which incorporates a fraction of the Hartree-Fock exchange. A water molecule adsorbs on both surfaces with oxygen atom pointing on top a Fe atom and has higher affinity to the Fe(111) surface. The adsorbed water molecule can dissociate into H + OH (H-Fe-OH) species attached to the Fe surface with an activation barrier of15.7 and 13.3 kcal/mol for the (100) and (111) surface, respectively. The hybrid functional yields similar energies for adsorption but predicts higher dissociation barriers compared to the generalized gradient functional. The HSE06 calcul

Název v anglickém jazyce

Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study

Popis výsledku anglicky

Interaction of water with iron surface is involved in many significant processes like corrosion and water treatment by zerovalent iron nanoparticles (nZVI). We used a density functional theory to study adsorption and chemical reaction of a single water molecule with two low-index surfaces of iron, Fe(100) and Fe(111). We used generalized gradient form (PW91) of the density functional and also range-separated hybrid functional (HSE06), which incorporates a fraction of the Hartree-Fock exchange. A water molecule adsorbs on both surfaces with oxygen atom pointing on top a Fe atom and has higher affinity to the Fe(111) surface. The adsorbed water molecule can dissociate into H + OH (H-Fe-OH) species attached to the Fe surface with an activation barrier of15.7 and 13.3 kcal/mol for the (100) and (111) surface, respectively. The hybrid functional yields similar energies for adsorption but predicts higher dissociation barriers compared to the generalized gradient functional. The HSE06 calcul

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

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry Part C: Nanomaterials and Interfaces

ISSN

1932-7447

e-ISSN

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Svazek periodika

116

Číslo periodika v rámci svazku

48

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

25470-25477

Kód UT WoS článku

000311921900037

EID výsledku v databázi Scopus

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