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Title: Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments

Abstract

We computationally perform the exhaustive search of the X–Mn–O (X = Mg and Ca) chemical space for a stable new photoactive material, and discover a new photoanode compound Mg 2 MnO 4 with experimental verification.

Authors:
ORCiD logo [1];  [1];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), 291 Daehak-ro, Daejeon 34141, Republic of Korea
  2. Joint Center for Artificial Photosynthesis, California Institute of Technology, Pasadena, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1571326
Grant/Contract Number:  
SC0004993
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
ChemComm
Additional Journal Information:
Journal Name: ChemComm Journal Volume: 55 Journal Issue: 89; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Noh, Juhwan, Kim, Sungwon, Gu, Geun ho, Shinde, Aniketa, Zhou, Lan, Gregoire, John M., and Jung, Yousung. Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CC06736A.
Noh, Juhwan, Kim, Sungwon, Gu, Geun ho, Shinde, Aniketa, Zhou, Lan, Gregoire, John M., & Jung, Yousung. Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments. United Kingdom. doi:10.1039/C9CC06736A.
Noh, Juhwan, Kim, Sungwon, Gu, Geun ho, Shinde, Aniketa, Zhou, Lan, Gregoire, John M., and Jung, Yousung. Tue . "Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments". United Kingdom. doi:10.1039/C9CC06736A.
@article{osti_1571326,
title = {Unveiling new stable manganese based photoanode materials via theoretical high-throughput screening and experiments},
author = {Noh, Juhwan and Kim, Sungwon and Gu, Geun ho and Shinde, Aniketa and Zhou, Lan and Gregoire, John M. and Jung, Yousung},
abstractNote = {We computationally perform the exhaustive search of the X–Mn–O (X = Mg and Ca) chemical space for a stable new photoactive material, and discover a new photoanode compound Mg 2 MnO 4 with experimental verification.},
doi = {10.1039/C9CC06736A},
journal = {ChemComm},
number = 89,
volume = 55,
place = {United Kingdom},
year = {2019},
month = {11}
}

Journal Article:
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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