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Title: Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles

Authors:
 [1];  [2]; ORCiD logo [1]
  1. Department of Chemistry, University of California, Riverside CA 92521 USA
  2. Department of Chemical and Petroleum Engineering and Department of Chemistry, University of Kansas, Lawrence KS 66045 USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1409448
Grant/Contract Number:  
SC0014561
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
ChemCatChem
Additional Journal Information:
Journal Name: ChemCatChem Journal Volume: 10 Journal Issue: 1; Journal ID: ISSN 1867-3880
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Fung, Victor, Tao, Franklin Feng, and Jiang, De-en. Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles. Germany: N. p., 2017. Web. doi:10.1002/cctc.201700960.
Fung, Victor, Tao, Franklin Feng, & Jiang, De-en. Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles. Germany. doi:10.1002/cctc.201700960.
Fung, Victor, Tao, Franklin Feng, and Jiang, De-en. Wed . "Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles". Germany. doi:10.1002/cctc.201700960.
@article{osti_1409448,
title = {Trends of Alkane Activation on Doped Cobalt (II, III) Oxide from First Principles},
author = {Fung, Victor and Tao, Franklin Feng and Jiang, De-en},
abstractNote = {},
doi = {10.1002/cctc.201700960},
journal = {ChemCatChem},
number = 1,
volume = 10,
place = {Germany},
year = {Wed Nov 15 00:00:00 EST 2017},
month = {Wed Nov 15 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 15, 2018
Publisher's Accepted Manuscript

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505