Proton Conduction in Lanthanum-Doped Ceria

Although rare earth doped cerias are well-known for their oxide ion conductivity, our ab initio molecular dynamics simulations have revealed their potential as fast proton conducting solids for potential use in low temperature proton ceramic fuel cells (PTFCs). A total neutron scattering study of deuterated lanthanum doped ceria, La0.5Ce0.5O1.75(D2O)0.065, is proposed. Through reverse Monte Carlo analysis of these data, it is aimed to reveal details of the local structure including location of water molecules in the structure and whether there is association of these water molecules with the dopant cations.

尽管稀土掺杂二氧化铈（rare earth doped cerias）素来以优异的氧离子导电性能著称，我们的从头算分子动力学（ab initio molecular dynamics）模拟却揭示了其作为快速质子传导固体的应用潜力，有望应用于低温质子陶瓷燃料电池（proton ceramic fuel cells, PTFCs）。本研究提出了一项针对氘代镧掺杂二氧化铈（La0.5Ce0.5O1.75(D2O)0.065）的中子全散射（total neutron scattering）实验。通过对上述实验数据开展反向蒙特卡洛（reverse Monte Carlo）分析，本研究旨在揭示材料局域结构的详细信息，包括水分子在结构中的具体位置，以及这些水分子是否与掺杂阳离子存在结合关联。