Matches in SemOpenAlex for { <https://semopenalex.org/work/W2320175894> ?p ?o ?g. }
- W2320175894 endingPage "25477" @default.
- W2320175894 startingPage "25470" @default.
- W2320175894 abstract "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." @default.
- W2320175894 created "2016-06-24" @default.
- W2320175894 creator A5036841326 @default.
- W2320175894 creator A5041529029 @default.
- W2320175894 date "2012-11-21" @default.
- W2320175894 modified "2023-09-27" @default.
- W2320175894 title "Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study" @default.
- W2320175894 cites W1970127494 @default.
- W2320175894 cites W1976542579 @default.
- W2320175894 cites W1978308691 @default.
- W2320175894 cites W1979544533 @default.
- W2320175894 cites W1987619123 @default.
- W2320175894 cites W1988762313 @default.
- W2320175894 cites W1990989136 @default.
- W2320175894 cites W1991015004 @default.
- W2320175894 cites W1995084160 @default.
- W2320175894 cites W2001070243 @default.
- W2320175894 cites W2004117188 @default.
- W2320175894 cites W2004930595 @default.
- W2320175894 cites W2011818052 @default.
- W2320175894 cites W2017219559 @default.
- W2320175894 cites W2018628742 @default.
- W2320175894 cites W2024736146 @default.
- W2320175894 cites W2028054907 @default.
- W2320175894 cites W2030976617 @default.
- W2320175894 cites W2031232267 @default.
- W2320175894 cites W2037554554 @default.
- W2320175894 cites W2043736848 @default.
- W2320175894 cites W2045103600 @default.
- W2320175894 cites W2049079467 @default.
- W2320175894 cites W2050087127 @default.
- W2320175894 cites W2056765371 @default.
- W2320175894 cites W2064271278 @default.
- W2320175894 cites W2064807075 @default.
- W2320175894 cites W2069998111 @default.
- W2320175894 cites W2071674463 @default.
- W2320175894 cites W2074885763 @default.
- W2320175894 cites W2076462975 @default.
- W2320175894 cites W2080462126 @default.
- W2320175894 cites W2085779433 @default.
- W2320175894 cites W2123693412 @default.
- W2320175894 cites W2165716266 @default.
- W2320175894 cites W2230728100 @default.
- W2320175894 cites W2318550341 @default.
- W2320175894 cites W2339127807 @default.
- W2320175894 cites W4242463172 @default.
- W2320175894 doi "https://doi.org/10.1021/jp3097814" @default.
- W2320175894 hasPublicationYear "2012" @default.
- W2320175894 type Work @default.
- W2320175894 sameAs 2320175894 @default.
- W2320175894 citedByCount "30" @default.
- W2320175894 countsByYear W23201758942013 @default.
- W2320175894 countsByYear W23201758942014 @default.
- W2320175894 countsByYear W23201758942015 @default.
- W2320175894 countsByYear W23201758942016 @default.
- W2320175894 countsByYear W23201758942017 @default.
- W2320175894 countsByYear W23201758942018 @default.
- W2320175894 countsByYear W23201758942019 @default.
- W2320175894 countsByYear W23201758942020 @default.
- W2320175894 countsByYear W23201758942021 @default.
- W2320175894 countsByYear W23201758942022 @default.
- W2320175894 countsByYear W23201758942023 @default.
- W2320175894 crossrefType "journal-article" @default.
- W2320175894 hasAuthorship W2320175894A5036841326 @default.
- W2320175894 hasAuthorship W2320175894A5041529029 @default.
- W2320175894 hasConcept C102931765 @default.
- W2320175894 hasConcept C142724271 @default.
- W2320175894 hasConcept C147597530 @default.
- W2320175894 hasConcept C147789679 @default.
- W2320175894 hasConcept C150394285 @default.
- W2320175894 hasConcept C152365726 @default.
- W2320175894 hasConcept C159467904 @default.
- W2320175894 hasConcept C178790620 @default.
- W2320175894 hasConcept C185592680 @default.
- W2320175894 hasConcept C204787440 @default.
- W2320175894 hasConcept C22693506 @default.
- W2320175894 hasConcept C2776910235 @default.
- W2320175894 hasConcept C32909587 @default.
- W2320175894 hasConcept C40472508 @default.
- W2320175894 hasConcept C71924100 @default.
- W2320175894 hasConceptScore W2320175894C102931765 @default.
- W2320175894 hasConceptScore W2320175894C142724271 @default.
- W2320175894 hasConceptScore W2320175894C147597530 @default.
- W2320175894 hasConceptScore W2320175894C147789679 @default.
- W2320175894 hasConceptScore W2320175894C150394285 @default.
- W2320175894 hasConceptScore W2320175894C152365726 @default.
- W2320175894 hasConceptScore W2320175894C159467904 @default.
- W2320175894 hasConceptScore W2320175894C178790620 @default.
- W2320175894 hasConceptScore W2320175894C185592680 @default.
- W2320175894 hasConceptScore W2320175894C204787440 @default.
- W2320175894 hasConceptScore W2320175894C22693506 @default.
- W2320175894 hasConceptScore W2320175894C2776910235 @default.
- W2320175894 hasConceptScore W2320175894C32909587 @default.
- W2320175894 hasConceptScore W2320175894C40472508 @default.
- W2320175894 hasConceptScore W2320175894C71924100 @default.
- W2320175894 hasIssue "48" @default.
- W2320175894 hasLocation W23201758941 @default.
- W2320175894 hasOpenAccess W2320175894 @default.