Standard

The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions. / Shubin, Aleksandr A.; Ruzankin, Sergey Ph; Zilberberg, Igor L. et al.

In: Chemical Physics Letters, Vol. 619, 05.01.2015, p. 126-132.

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

Harvard

Shubin, AA, Ruzankin, SP, Zilberberg, IL, Taran, OP & Parmon, VN 2015, 'The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions', Chemical Physics Letters, vol. 619, pp. 126-132. https://doi.org/10.1016/j.cplett.2014.11.061

APA

Shubin, A. A., Ruzankin, S. P., Zilberberg, I. L., Taran, O. P., & Parmon, V. N. (2015). The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions. Chemical Physics Letters, 619, 126-132. https://doi.org/10.1016/j.cplett.2014.11.061

Vancouver

Shubin AA, Ruzankin SP, Zilberberg IL, Taran OP, Parmon VN. The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions. Chemical Physics Letters. 2015 Jan 5;619:126-132. doi: 10.1016/j.cplett.2014.11.061

Author

Shubin, Aleksandr A. ; Ruzankin, Sergey Ph ; Zilberberg, Igor L. et al. / The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions. In: Chemical Physics Letters. 2015 ; Vol. 619. pp. 126-132.

BibTeX

@article{e4791e3027b44f74b62ba7d4726cad68,
title = "The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions",
abstract = "The formation of the O-O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIII - O•- in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.",
author = "Shubin, {Aleksandr A.} and Ruzankin, {Sergey Ph} and Zilberberg, {Igor L.} and Taran, {Oxana P.} and Parmon, {Valentin N.}",
year = "2015",
month = jan,
day = "5",
doi = "10.1016/j.cplett.2014.11.061",
language = "English",
volume = "619",
pages = "126--132",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - The routes of association of (hydro)oxo centers on iron hydroxide at the water oxidation process: DFT predictions

AU - Shubin, Aleksandr A.

AU - Ruzankin, Sergey Ph

AU - Zilberberg, Igor L.

AU - Taran, Oxana P.

AU - Parmon, Valentin N.

PY - 2015/1/5

Y1 - 2015/1/5

N2 - The formation of the O-O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIII - O•- in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.

AB - The formation of the O-O bond in the water oxidation catalyzed by the iron hydroxides was modeled with the Fe4O4(OH)4 and Fe2O2(OH)4 complexes by means of the density functional theory. Consideration of the local minima and transition states for various routes of the association of oxo- and hydroxo-centers reveals a determinative role of the oxyl radical center FeIII - O•- in facilitating this process. The preferable scenario comprises two steps: (1) the abstraction of the electron and proton from the initial complex leaving behind a ferryl FeO group, and (2) the incorporation of ferryl oxygen into the tetramer edge to form peroxo group.

UR - http://www.scopus.com/inward/record.url?scp=84916919857&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2014.11.061

DO - 10.1016/j.cplett.2014.11.061

M3 - Article

AN - SCOPUS:84916919857

VL - 619

SP - 126

EP - 132

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 25403324