Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078353101> ?p ?o ?g. }
- W2078353101 endingPage "3123" @default.
- W2078353101 startingPage "3111" @default.
- W2078353101 abstract "We present classical molecular simulations of the adsorption free energy profiles for the aqueous Fe(II) ion approaching key low index crystal faces of goethite at neutral surface charge conditions. Calculated profiles show minima corresponding to stable outer- and inner-sphere adsorbed structures. We analyzed the energetics and kinetics of most possible interfacial electron transfer reactions, as well as analyzing the same for subsurface migration pathways of injected electrons through calculating the Marcus free energy surfaces. We conclude that inner-sphere Fe(II)-complex formation is required for the interfacial electron transfer to occur, but the energetic cost of moving from the outer-sphere to inner-sphere geometry may prevent electron injection at some faces. We also show that some surfaces, especially (101), (100) and (001), are more energetically prone toward reduction than others. We demonstrate that subsurface charge migration in directions parallel to the surface, which run along the iron chains, is more energetically plausible than conduction through the resistive crystal bulk phase. Collectively this leads to the conclusion that Fe(II)-catalyzed recrystallization of goethite most likely proceeds by short path length electron migration through specific goethite surfaces along specific directions, until capture at Fe sites structurally susceptible to reduction and release." @default.
- W2078353101 created "2016-06-24" @default.
- W2078353101 creator A5068616446 @default.
- W2078353101 creator A5069714764 @default.
- W2078353101 creator A5088380075 @default.
- W2078353101 date "2015-01-30" @default.
- W2078353101 modified "2023-10-17" @default.
- W2078353101 title "Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (α-FeOOH) Surfaces" @default.
- W2078353101 cites W1626856962 @default.
- W2078353101 cites W185137928 @default.
- W2078353101 cites W1967781783 @default.
- W2078353101 cites W1970170280 @default.
- W2078353101 cites W1972088892 @default.
- W2078353101 cites W1975634102 @default.
- W2078353101 cites W1978986287 @default.
- W2078353101 cites W1979277697 @default.
- W2078353101 cites W1979621561 @default.
- W2078353101 cites W1980969317 @default.
- W2078353101 cites W1983969855 @default.
- W2078353101 cites W1984837224 @default.
- W2078353101 cites W1987573245 @default.
- W2078353101 cites W1989992912 @default.
- W2078353101 cites W1990407093 @default.
- W2078353101 cites W1995842593 @default.
- W2078353101 cites W1999803404 @default.
- W2078353101 cites W2001270915 @default.
- W2078353101 cites W2006223922 @default.
- W2078353101 cites W2011245107 @default.
- W2078353101 cites W2012930274 @default.
- W2078353101 cites W2013003694 @default.
- W2078353101 cites W2013202432 @default.
- W2078353101 cites W2015650745 @default.
- W2078353101 cites W2022205840 @default.
- W2078353101 cites W2025161633 @default.
- W2078353101 cites W2026423508 @default.
- W2078353101 cites W2027216107 @default.
- W2078353101 cites W2029511662 @default.
- W2078353101 cites W2031077317 @default.
- W2078353101 cites W2031904472 @default.
- W2078353101 cites W2033390981 @default.
- W2078353101 cites W2033651257 @default.
- W2078353101 cites W2035947982 @default.
- W2078353101 cites W2043033779 @default.
- W2078353101 cites W2056265869 @default.
- W2078353101 cites W2056288284 @default.
- W2078353101 cites W2063309269 @default.
- W2078353101 cites W2066448391 @default.
- W2078353101 cites W2070912856 @default.
- W2078353101 cites W2074753263 @default.
- W2078353101 cites W2074797379 @default.
- W2078353101 cites W2077096083 @default.
- W2078353101 cites W2080914141 @default.
- W2078353101 cites W2086117071 @default.
- W2078353101 cites W2086791850 @default.
- W2078353101 cites W2087708777 @default.
- W2078353101 cites W2090892825 @default.
- W2078353101 cites W2091237955 @default.
- W2078353101 cites W2091293025 @default.
- W2078353101 cites W2092645948 @default.
- W2078353101 cites W2093701962 @default.
- W2078353101 cites W2102013546 @default.
- W2078353101 cites W2106293973 @default.
- W2078353101 cites W2107297476 @default.
- W2078353101 cites W2137213267 @default.
- W2078353101 cites W2145678116 @default.
- W2078353101 cites W2162715517 @default.
- W2078353101 cites W2320666230 @default.
- W2078353101 cites W2332813443 @default.
- W2078353101 cites W2488162874 @default.
- W2078353101 cites W2495622104 @default.
- W2078353101 cites W4255412919 @default.
- W2078353101 cites W642437637 @default.
- W2078353101 doi "https://doi.org/10.1021/jp511086r" @default.
- W2078353101 hasPublicationYear "2015" @default.
- W2078353101 type Work @default.
- W2078353101 sameAs 2078353101 @default.
- W2078353101 citedByCount "62" @default.
- W2078353101 countsByYear W20783531012015 @default.
- W2078353101 countsByYear W20783531012016 @default.
- W2078353101 countsByYear W20783531012017 @default.
- W2078353101 countsByYear W20783531012018 @default.
- W2078353101 countsByYear W20783531012019 @default.
- W2078353101 countsByYear W20783531012020 @default.
- W2078353101 countsByYear W20783531012021 @default.
- W2078353101 countsByYear W20783531012022 @default.
- W2078353101 countsByYear W20783531012023 @default.
- W2078353101 crossrefType "journal-article" @default.
- W2078353101 hasAuthorship W2078353101A5068616446 @default.
- W2078353101 hasAuthorship W2078353101A5069714764 @default.
- W2078353101 hasAuthorship W2078353101A5088380075 @default.
- W2078353101 hasConcept C121332964 @default.
- W2078353101 hasConcept C123669783 @default.
- W2078353101 hasConcept C134431854 @default.
- W2078353101 hasConcept C145148216 @default.
- W2078353101 hasConcept C147120987 @default.
- W2078353101 hasConcept C147597530 @default.
- W2078353101 hasConcept C147789679 @default.
- W2078353101 hasConcept C150394285 @default.