Materials with the CrVO₄ structure type as candidate superprotonic conductors.

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Proton conducting oxides are crucial for efficient solid oxide fuel cells (SOFCs) and electrolyzers.
• Many oxide structures are underexplored for proton conductivity, hindering the development of advanced energy devices.

Purpose of the Study:

• To computationally screen diverse oxide structures for proton migration energy.
• To identify novel candidate materials for high proton conductivity.

Main Methods:

• Performed a computational screen of proton migration energy across 41 oxide structure types.
• Utilized density functional theory (DFT) calculations for comprehensive analysis.
• Conducted diffusion dimensionality and thermodynamic stability analyses for promising candidates.

Main Results:

• Materials with the CrVO4 structure type exhibit average proton migration energies below 0.2 eV.
• Several CrVO4 materials show calculated migration energies under 0.1 eV.
• This structure type has not been previously recognized for proton conduction potential.

Conclusions:

• Oxides with the CrVO4 structure are highly promising for proton conduction.
• These materials may offer superior proton conductivity compared to existing leading oxides.
• Further investigation into CrVO4 materials is warranted for SOFC and electrolyzer applications.