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Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach

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2022
Main article [PDF] (2.712Mb)
Authors
Zagorac, Dejan
Zagorac, Jelena B.
Fonović, Matej
Pejić, Milan
Schön, Johann Christian
Article (Published version)
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Abstract
Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.
Keywords:
DFT / Scandium oxychloride / ScOCl / Structure prediction
Source:
Zeitschrift für anorganische und allgemeine Chemie, 2022, 648, 23, e202200198-
Funding / projects:
  • Ministry of Education, Science and Technological Development of the Republic of Serbia [172201]
  • Projekt DEAL
Note:
  • Special Issue: Dedicated to Professor Thomas Schleid on the occasion of his 65th birthday

DOI: 10.1002/zaac.202200198

ISSN: 1521-3749

Scopus: 2-s2.0-85139401136
[ Google Scholar ]
URI
https://vinar.vin.bg.ac.rs/handle/123456789/10455
Collections
  • Radovi istraživača
Institution/Community
Vinča
TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Fonović, Matej
AU  - Pejić, Milan
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10455
AB  - Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach
VL  - 648
IS  - 23
SP  - e202200198
DO  - 10.1002/zaac.202200198
ER  - 
@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Fonović, Matej and Pejić, Milan and Schön, Johann Christian",
year = "2022",
abstract = "Scandium oxychloride (ScOCl) has recently become of interest as an advanced material with possible applications in solid oxide fuel cells, photocatalysis, and electronic devices, as are oxyhalides of various transition metals. In the present study, crystal structure prediction has been utilized to fully investigate the energy landscape of ScOCl. A multi-methodological approach has been used consisting of a combination of two search methods, where the final structure optimization has been performed on ab initio level using DFT-LDA and hybrid PBE0 functionals. The experimentally observed α-ScOCl phase has been found as well as several additional structure candidates at high pressures and/or temperatures. A successful synthesis of these novel ScOCl modifications would have the potential for extending the scientific, technological and industrial applications of ScOCl.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach",
volume = "648",
number = "23",
pages = "e202200198",
doi = "10.1002/zaac.202200198"
}
Zagorac, D., Zagorac, J. B., Fonović, M., Pejić, M.,& Schön, J. C.. (2022). Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie, 648(23), e202200198.
https://doi.org/10.1002/zaac.202200198
Zagorac D, Zagorac JB, Fonović M, Pejić M, Schön JC. Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(23):e202200198.
doi:10.1002/zaac.202200198 .
Zagorac, Dejan, Zagorac, Jelena B., Fonović, Matej, Pejić, Milan, Schön, Johann Christian, "Computational discovery of new modifications in scandium oxychloride (ScOCl) using a multi-methodological approach" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 23 (2022):e202200198,
https://doi.org/10.1002/zaac.202200198 . .

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