Wisesa Pandu, Li Chenyang, Wang Chuhong, Mueller Tim
Department of Materials Science and Engineering, Johns Hopkins University Baltimore MD 21218 USA
RSC Adv. 2019 Oct 8;9(55):31999-32009. doi: 10.1039/c9ra06291b. eCollection 2019 Oct 7.
Proton conducting oxides have the potential to improve the efficiency of solid oxide fuel cells and electrolyzers, yet many oxide structures remain relatively unexplored for the ability to conduct protons. 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 CrVO 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 CrVO structure type, which to our knowledge have not been previously explored as candidate proton conductors, 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 CrVO structure.
质子传导氧化物有潜力提高固体氧化物燃料电池和电解槽的效率，然而许多氧化物结构在质子传导能力方面仍相对未被充分探索。为了加速寻找新型质子传导氧化物，我们对41种不同常见氧化物结构类型中的质子迁移能进行了计算筛选。这一筛选结果得到了一整套密度泛函理论计算的支持，表明具有CrVO结构类型的已知材料的质子扩散平均迁移能小于0.2电子伏特，有几种已知材料的计算迁移能低于0.1电子伏特。这些结果表明，据我们所知此前未被作为候选质子导体进行探索的具有CrVO结构类型的材料，可能表现出非常高的质子传导率，超过领先的质子传导氧化物。我们展示了筛选结果以及对具有CrVO结构材料的扩散维度分析和热力学稳定性分析。
