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Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide : DFT predictions. / Shubin, Aleksandr A.; Ruzankin, Sergey Ph; Zilberberg, Igor L. et al.

In: Chemical Physics Letters, Vol. 640, 01.11.2015, p. 94-100.

Research output: Contribution to journal › Article › peer-review

Harvard

Shubin, AA, Ruzankin, SP, Zilberberg, IL & Parmon, VN 2015, 'Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide: DFT predictions', Chemical Physics Letters, vol. 640, pp. 94-100. https://doi.org/10.1016/j.cplett.2015.10.016

APA

Shubin, A. A., Ruzankin, S. P., Zilberberg, I. L., & Parmon, V. N. (2015). Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide: DFT predictions. Chemical Physics Letters, 640, 94-100. https://doi.org/10.1016/j.cplett.2015.10.016

Vancouver

Shubin AA, Ruzankin SP, Zilberberg IL, Parmon VN. Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide: DFT predictions. Chemical Physics Letters. 2015 Nov 1;640:94-100. doi: 10.1016/j.cplett.2015.10.016

Author

Shubin, Aleksandr A. ; Ruzankin, Sergey Ph ; Zilberberg, Igor L. et al. / Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide : DFT predictions. In: Chemical Physics Letters. 2015 ; Vol. 640. pp. 94-100.

BibTeX

@article{e6f71a4d6590432c8ddf07e0c809fa01,
title = "Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide: DFT predictions",
abstract = "The abstraction of hydrogen from methane on the terminal iron-oxo group in the ferryl FeIV=O and oxyl FeIII-O• states, the hydrogen peroxide group Fe-OOH and the peroxo group Fe-OO-Fe created in iron hydroxide was modeled by means of the density functional theory. The active groups were built using the Fe4O4(OH)4 starting complex having one hydrogen removed imitating the effect of the external oxidizer. Among considered groups the oxyl group is predicted to have the highest reactivity. A clear distinction in reactivity between the FeIII-O• and FeIV=O quasi-degenerate states has been attributed to the sign of terminal oxygen spin polarization.",
author = "Shubin, {Aleksandr A.} and Ruzankin, {Sergey Ph} and Zilberberg, {Igor L.} and Parmon, {Valentin N.}",
year = "2015",
month = nov,
day = "1",
doi = "10.1016/j.cplett.2015.10.016",
language = "English",
volume = "640",
pages = "94--100",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Distinct activity of the oxyl FeIII-O• group in the methane dissociation by activated iron hydroxide

T2 - DFT predictions

AU - Shubin, Aleksandr A.

AU - Ruzankin, Sergey Ph

AU - Zilberberg, Igor L.

AU - Parmon, Valentin N.

PY - 2015/11/1

Y1 - 2015/11/1

N2 - The abstraction of hydrogen from methane on the terminal iron-oxo group in the ferryl FeIV=O and oxyl FeIII-O• states, the hydrogen peroxide group Fe-OOH and the peroxo group Fe-OO-Fe created in iron hydroxide was modeled by means of the density functional theory. The active groups were built using the Fe4O4(OH)4 starting complex having one hydrogen removed imitating the effect of the external oxidizer. Among considered groups the oxyl group is predicted to have the highest reactivity. A clear distinction in reactivity between the FeIII-O• and FeIV=O quasi-degenerate states has been attributed to the sign of terminal oxygen spin polarization.

AB - The abstraction of hydrogen from methane on the terminal iron-oxo group in the ferryl FeIV=O and oxyl FeIII-O• states, the hydrogen peroxide group Fe-OOH and the peroxo group Fe-OO-Fe created in iron hydroxide was modeled by means of the density functional theory. The active groups were built using the Fe4O4(OH)4 starting complex having one hydrogen removed imitating the effect of the external oxidizer. Among considered groups the oxyl group is predicted to have the highest reactivity. A clear distinction in reactivity between the FeIII-O• and FeIV=O quasi-degenerate states has been attributed to the sign of terminal oxygen spin polarization.

UR - http://www.scopus.com/inward/record.url?scp=84946039559&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2015.10.016

DO - 10.1016/j.cplett.2015.10.016

M3 - Article

AN - SCOPUS:84946039559

VL - 640

SP - 94

EP - 100

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 25403395