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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F12%3A33142863%21RIV13-MSM-15310___
rdf:type
n10:Vysledek skos:Concept
dcterms:description
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 of 15.7 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 calculation reveals that H-Fe-OH is a deep minimum on the reaction profile of the studied process, in particular on the Fe(111) surface. This indicates that dissociated species can play an important role in reactivity of nZVI with pollutants in water treatment. The HSE06 functional also improves the overall agreement between theoretical calculations and previous experimental studies of the adsorption of water on iron surfaces. 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 of 15.7 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 calculation reveals that H-Fe-OH is a deep minimum on the reaction profile of the studied process, in particular on the Fe(111) surface. This indicates that dissociated species can play an important role in reactivity of nZVI with pollutants in water treatment. The HSE06 functional also improves the overall agreement between theoretical calculations and previous experimental studies of the adsorption of water on iron surfaces.
dcterms:title
Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study
skos:prefLabel
Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study
skos:notation
RIV/61989592:15310/12:33142863!RIV13-MSM-15310___
n10:predkladatel
n18:orjk%3A15310
n3:aktivita
n4:P
n3:aktivity
P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GBP208/12/G016), P(KAN115600801)
n3:cisloPeriodika
48
n3:dodaniDat
n20:2013
n3:domaciTvurceVysledku
n15:3151948 n15:8682291
n3:druhVysledku
n19:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n5:predkladatel
n3:idSjednocenehoVysledku
131557
n3:idVysledku
RIV/61989592:15310/12:33142863
n3:jazykVysledku
n9:eng
n3:klicovaSlova
Fe(100); adsorption; augmented-wave method
n3:klicoveSlovo
n13:augmented-wave%20method n13:adsorption n13:Fe%28100%29
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[74809F99DF41]
n3:nazevZdroje
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
n3:obor
n17:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:projekt
n7:ED2.1.00%2F03.0058 n7:GBP208%2F12%2FG016 n7:KAN115600801 n7:EE2.3.20.0017
n3:rokUplatneniVysledku
n20:2012
n3:svazekPeriodika
116
n3:tvurceVysledku
Lazar, Petr Otyepka, Michal
n3:wos
000311921900037
s:issn
1932-7447
s:numberOfPages
8
n8:doi
10.1021/jp3097814
n12:organizacniJednotka
15310