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

质子传导金属氧化物的联合建模、结构和输运研究

• 批准号: GR/S55507/02
• 负责人: Saiful Islam
• 金额: --
• 依托单位: University of Bath
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2006
• 资助国家: 英国
• 起止时间: 2006 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=GR%2FS55507%2F02
• 关键词: Combined; Modelling; Structural; Transport; Studies

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.

所提出的项目w111建立在以前的成功（和经验）的钙钛矿型氧化物BaM 〇 3（M = Zr，Pr，Th）和Ba2M'04（M = Zr，Sr，INSb）的计算，电导率和μ子研究的组合方案，其中一些作为燃料电池应用的新质子传导材料受到相当大的关注。新的跨学科项目将确立三个主题。第一个问题是详细的模拟研究（基于萨里）的缺陷结构，掺杂和水掺入的目标材料的影响。第二，材料合成、导电性和μ介子研究将结合模拟进行（在萨里和ISIS），以阐明质子行为的结构和动力学。最后，量子力学技术将被用来（在萨里）检查，为第一次，在这些复杂的氧化物质子迁移的机制和能量。模拟和实验技术之间的这种强大的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。