RUI: Understanding how grain boundaries affect preferred proton conduction pathways in doped perovskite oxides

RUI：了解晶界如何影响掺杂钙钛矿氧化物中的首选质子传导路径

• 批准号: 1111474
• 负责人: Maria Gomez
• 金额: $ 18.5万
• 依托单位: Mount Holyoke College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2016-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1111474&HistoricalAwards=false
• 关键词: RUI; Understanding; how; grain; boundaries

Maria Gomez of Mount Holyoke College is supported by a RUI award from the Chemical Theory, Models and Computational Methods program in the Chemistry division for research that aims to understand grain boundary structure and how it affects preferred proton conduction pathways in doped perovskite oxides. The proposal is co-funded by the Condensed Matter Materials Theory program in the Division of Materials Research. A systematic study of the ensemble of proton conduction pathways across tilt and twist grain boundaries of the most stable surfaces is being undertaken using a combination of electronic structure methods and graph theory. With these ensembles, the most probable paths and averages of the limiting barrier across a grain boundary are found. Further, by combining graphs for the grain boundary core with graphs for two differently doped bulk systems, the effect of increasing dopant concentration at the grain boundary are considered.Understanding the impact of grain boundaries on proton conduction can help set goals for the making of efficient proton conductors. In addition to expanding our understanding of how grain boundaries affect proton conduction paths, which could impact fuel cell design, this project has a broader impact on the training of future scientists, and is being carried out entirely with undergraduate student researchers at Mount Holyoke College, the oldest continuing undergraduate liberal arts college for women in the United States. The student participants will present their undergraduate research at national or regional meetings, and co-author publications. The PI will plan an Adventure Day about energy and materials in the Passport to Chemistry Adventure program she runs for parent/child teams who complete a series of kits at their local public libraries.

Mount霍利奥克学院的Maria Gomez获得了化学部化学理论，模型和计算方法项目的RUI奖，该研究旨在了解晶界结构及其如何影响掺杂钙钛矿氧化物中的首选质子传导途径。 该提案由材料研究部的凝聚态材料理论项目共同资助。一个系统的研究合奏的质子传导途径的最稳定的表面的倾斜和扭曲晶界正在进行使用的电子结构方法和图论相结合。利用这些集合，找到了最可能的路径和平均值的限制势垒通过grain boundary. Further，通过结合图形的grain boundary核心与图形的两个不同的掺杂体系统，增加掺杂浓度的影响在grain boundary被认为是理解的影响grain boundary对质子传导可以帮助设定目标，使高效的质子导体。除了扩大我们对晶界如何影响质子传导路径的理解，这可能会影响燃料电池的设计，该项目对未来科学家的培训有更广泛的影响，并且完全由霍利奥克山学院的本科生研究人员进行，该学院是美国最古老的女子本科文科学院。学生参与者将在国家或地区会议上展示他们的本科研究，并共同撰写出版物。PI将在她为在当地公共图书馆完成一系列工具包的父母/孩子团队运行的化学冒险计划护照中计划一个关于能源和材料的冒险日。