Fig. 4: Atomic-scale modeling of ion adsorption, migration, and electrochemical behavior in complex oxide and multicomponent high-entropy spinel materials. | npj Computational Materials

Fig. 4: Atomic-scale modeling of ion adsorption, migration, and electrochemical behavior in complex oxide and multicomponent high-entropy spinel materials.

From: Toward high entropy material discovery for energy applications using computational and machine learning methods

Fig. 4: Atomic-scale modeling of ion adsorption, migration, and electrochemical behavior in complex oxide and multicomponent high-entropy spinel materials.

a(I) Atomic structure models of the (LiMgCoNiCuZn)O and the metal oxide with vacancies ((LiMgCoNiCuZn)O-Vo); a(II) Adsorption energies of Li on the various metal oxides; charge density difference for Li+ in MO and charge density difference for Li+ in MO-Vo, including the impact of metal ion substitution (LiMgCoNiCuZn)O. Reproduced with permission ref. 72 Wiley-VCH GmbH.; b structural diagrams depicting the adsorption energies of AlCl4⁻ on various samples, including Fe2O3, MgO, MnO2, NiO, ZnO, a perfect spinel, and (Fe, Mn, Ni, Zn, Mg)3O4 with an oxygen vacancy. Reproduced with permission ref. 75 Wiley-VCH GmbH.; c Single Na hopping migration barriers (in meV) for Na(e)–Na(f)–Na(e) at various Na(f) site compositions at the fully charged limit and iso surfaces illustrating the probability density distribution of Na ions (yellow). Reproduced with permission ref. 78 Copyright 2020, American Chemical Society; d structural representations of Li2Ti3(B0.25C0.25N0.25O0.25)2O2 and Li4Ti3(B0.25C0.25N0.25O0.25)2O2, including top and side views, and ELF of the (110) plane for the compounds and schematic diagrams showing the OCVs. Reproduced with permission ref. 82 Copyright 2023, American Chemical Society.

Back to article page