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Title: Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3

Mg ion diffusion barriers in α-MoO 3 are simulated using the GGA, GGA+ U , and hybrid DFT approaches.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [2]
  1. Molecular Sciences Software Institute, Blacksburg, USA
  2. Joint Center for Energy Storage Research, The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA
  3. Center for Nanophase Materials Science and Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, USA
Publication Date:
Grant/Contract Number:
AC02-05CH11231; AC05-00OR22725; AC52-07NA27344
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 38; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1471750

Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., and Prendergast, David. Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3. United Kingdom: N. p., Web. doi:10.1039/C8CP05511D.
Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., & Prendergast, David. Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3. United Kingdom. doi:10.1039/C8CP05511D.
Barnes, Taylor A., Wan, Liwen F., Kent, Paul R. C., and Prendergast, David. 2018. "Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3". United Kingdom. doi:10.1039/C8CP05511D.
@article{osti_1471750,
title = {Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3},
author = {Barnes, Taylor A. and Wan, Liwen F. and Kent, Paul R. C. and Prendergast, David},
abstractNote = {Mg ion diffusion barriers in α-MoO 3 are simulated using the GGA, GGA+ U , and hybrid DFT approaches.},
doi = {10.1039/C8CP05511D},
journal = {Physical Chemistry Chemical Physics},
number = 38,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

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