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)3O4, 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.
Highlights
Highhigh entropy materials (HEMs) getting more moreand andmoreRecently, entropy materials (HEMs)have havebeen been gradually gradually getting more attention due to their novel and particular properties.Functional materials are a Academic Editors: Hartmut Schlenz attention due to their novel and particular properties
We propose an efficient Machine Learning (ML) method by which to obtain the lattice constants and formation energies of photocatalytic spinel-structured High entropy oxides (HEOx) and multi-element oxides
After the density functional theory (DFT) calculations, the lattice constants of the spinels are given, and the formation energies of the equilibrium lattice structures are negative, which are chosen as training data for ML modeling
Summary
Entropy materials (HEMs)have havebeen been gradually gradually getting more attention due to their novel and particular properties. Functional materials are a Academic Editors: Hartmut Schlenz attention due to their novel and particular properties. Stefan found a brand direction for developing via the discovery of HEMs [1]. Received: July Sandfeld brand new new direction for developing via the discovery of HEMs [1]. Accepted: 26 August 2021 intensively and investigated widely investigated in the energyor storage or for catalysts for the and widely in the fields of fields energyofstorage catalysts the environment, Published: date 30 July 2021 environment, such as lithium-ion [2–5],evolution oxygen evolution (OERs) such as lithium-ion batteries batteries [2–5], oxygen reactionsreactions (OERs) [6,7], and[6,7], catalyst and catalyst activity [8–11]
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