Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study
Original language 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 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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
ISSN
1932-7447
e-ISSN
—
Volume of the periodical
116
Issue of the periodical within the volume
48
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
25470-25477
UT code for WoS article
000311921900037
EID of the result in the Scopus database
—