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Stepwise Evolution of Photocatalytic Spinel-Structured (Co,Cr,Fe,Mn,Ni) 3 O 4 High Entropy Oxides from First-Principles Calculations to Machine Learning.
- Source :
- Crystals (2073-4352); Sep2021, Vol. 11 Issue 9, p1035, 1p
- Publication Year :
- 2021
-
Abstract
- High entropy oxides (HEOx) are novel materials, which increase the potential application in the fields of energy and catalysis. However, a series of HEOx is too novel to evaluate the synthesis properties, including formation and fundamental properties. Combining first-principles calculations with machine learning (ML) techniques, we predict the lattice constants and formation energies of spinel-structured photocatalytic HEOx, (Co,Cr,Fe,Mn,Ni)<subscript>3</subscript>O<subscript>4</subscript>, for stoichiometric and non-stoichiometric structures. The effects of site occupation by different metal cations in the spinel structure are obtained through first-principles calculations and ML predictions. Our predicted results show that the lattice constants of these spinel-structured oxides are composition-dependent and that the formation energies of those oxides containing Cr atoms are low. The computing time and computing energy can be greatly economized through the tandem approach of first-principles calculations and ML. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20734352
- Volume :
- 11
- Issue :
- 9
- Database :
- Complementary Index
- Journal :
- Crystals (2073-4352)
- Publication Type :
- Academic Journal
- Accession number :
- 152686323
- Full Text :
- https://doi.org/10.3390/cryst11091035