Combined Modelling,Structural and Transport Studies of Proton-Conducting Metal Oxides

拟议的项目w111建立在以前成功(和经验)的基础上，对钙钛矿型氧化物BaM03(M=Zr，Pr，Th)和Ba2M‘04(M=Zr，SRI，InSb)进行了计算、导电性和Muon研究的联合计划，其中一些作为燃料电池应用的新质子导电材料正受到相当大的关注。新的跨学科项目将确定三个主要主题。第一个是关于缺陷结构的详细模拟研究(设在萨里)、掺杂和在目标材料中掺入水的影响。第二，将结合模拟进行材料合成、导电性和介子研究(在萨里和ISIS)，以阐明质子行为的结构和动力学。最后，(在萨里)将使用量子力学技术首次研究这些复杂氧化物中质子迁移的机制和能量学。模拟和实验技术之间的强大协同作用将为这些重要的固态材料提供新的见解。我们在离子传输研究方面的丰富经验和过去的成功使我们在解决关键问题方面处于有利地位。在许多情况下，我们的项目将是这种类型的第一次调查。

The proposed project w111 build upon previous success (and experience) with a combined programme of computational, conductivity and muon studies of the perovskite-type oxides BaM03 (M = Zr, Pr,Th) and Ba2M'04 (M = Zr, Sri, INSb), some of which are receiving considerable attention as new proton conducting materials for fuel cell applications. The new interdisciplinary project will establish three main themes. The first concerns detailed simulation studies (based at Surrey) of the defect structure, the effects of doping and water incorporation in the target materials. Second, materials synthesis, conductivity and muon studies will be carried out (at Surrey and ISIS) in conjunction with the simulations to elucidate the structure and dynamics of proton behaviour. Finally, quantum mechanical techniques will be used (at Surrey) to examine, for the first time, the mechanism and energetics of proton migration in these complex oxides. This powerful synergy between simulation and experimental techniques will provide fresh insight into these important solid-state materials. Our considerable experience and past success in ion transport studies places us in a strong position to address key issues. In many instances, our project will be the first investigation of this type.