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Materials with the CrVO4 structure type as candidate superprotonic conductors.092719.chemrxiv.pdf (1.47 MB)

Materials with the CrVO4 Structure Type as Candidate Superprotonic Conductors

revised on 29.09.2019, 04:15 and posted on 30.09.2019, 19:19 by Pandu Wisesa, Chenyang Li, chuhong wang, Tim Mueller

To accelerate the search for novel proton-conducting oxides, we have performed a computational screen of the proton migration energy in 41 different commonly-occurring oxide structure types. The results of this screen, which are supported by a comprehensive set of density functional theory calculations, indicate that known materials with the CrVO4 structure type have an average migration energy for proton diffusion of less than 0.2 eV, with several known materials having calculated migration energies below 0.1 eV. These results indicate that materials with the CrVO4 structure type may exhibit very high proton conductivity that surpasses that of leading proton-conducting oxides. We present the results of our screen as well as diffusion dimensionality analysis and thermodynamic stability analysis for materials with the CrVO4 structure.


ONR Grant N00014-15-1-2494

XSEDE Grant DMR-140068


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Johns Hopkins University



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Declaration of Conflict of Interest

No conflict of interest.