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Title: The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions

Abstract

Pyrite, one of the most important minerals to catalyze redox reactions in nature and a bulk low-spin Fe mineral, needs to provide high-spin Fe on surfaces to moderate spin-forbidden transitions.

Authors:
ORCiD logo [1];  [2];  [1]
  1. Department of Earth and Environmental Sciences, University of Michigan, Ann Arbor, USA
  2. Department of Earth Sciences, Dartmouth College, Hanover, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1498176
Grant/Contract Number:  
FG02-06ER15783
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 12; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Arumugam, Krishnamoorthy, Renock, Devon, and Becker, Udo. The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions. United Kingdom: N. p., 2019. Web. doi:10.1039/C8CP05459B.
Arumugam, Krishnamoorthy, Renock, Devon, & Becker, Udo. The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions. United Kingdom. doi:10.1039/C8CP05459B.
Arumugam, Krishnamoorthy, Renock, Devon, and Becker, Udo. Wed . "The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions". United Kingdom. doi:10.1039/C8CP05459B.
@article{osti_1498176,
title = {The basis for reevaluating the reactivity of pyrite surfaces: spin states and crystal field d-orbital splitting energies of bulk, terrace, edge, and corner Fe( ii ) ions},
author = {Arumugam, Krishnamoorthy and Renock, Devon and Becker, Udo},
abstractNote = {Pyrite, one of the most important minerals to catalyze redox reactions in nature and a bulk low-spin Fe mineral, needs to provide high-spin Fe on surfaces to moderate spin-forbidden transitions.},
doi = {10.1039/C8CP05459B},
journal = {Physical Chemistry Chemical Physics},
number = 12,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {3}
}

Journal Article:
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This content will become publicly available on February 26, 2020
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Works referenced in this record:

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Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
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