EAPSI: Developing Iridium-based Alloys as Effective Catalysts for Direct Ethanol Fuel Cells

EAPSI：开发铱基合金作为直接乙醇燃料电池的有效催化剂

• 批准号: 1614186
• 负责人: Lida MehdizadeganNamin
• 金额: $ 0.54万
• 依托单位: MehdizadeganNamin Lida
• 依托单位国家: 美国
• 项目类别: Fellowship Award
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-06-15 至 2017-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1614186&HistoricalAwards=false
• 关键词: EAPSI; Developing; Iridium; based; Alloys

Fuel cells enable the conversion of different chemicals directly into electrical energy, and are much more efficient than conventional combustion engines. Direct ethanol fuel cells (DEFC) use ethanol as a fuel source. However, a limitation in commercialization of DEFCs is a cheap, efficient catalyst to break apart ethanol. Iridium alloys (a combination of two or more materials) are promising catalysts as they possess high catalytic activity and are cheaper than platinum, the traditional fuel cell catalyst. Synthesizing and testing all possible alloys experimentally is not realistic. The aim of this project is therefore to develop atomic models of Iridium-based alloys in order to predict which alloys may be stable, good catalysts. Simulations using high-performance computers allow fast, economical prediction of potential alloys, which may then be tested in the laboratory. This work thus will speed up commercialization of new DEFC catalysts and will be conducted in collaboration with Professor Koretaka Yuge, a noted expert in modeling metal alloys, at Kyoto University, Japan. Developing efficient catalysts for direct ethanol fuel cells (DEFCs) is of special importance in the catalysis and fuel cell communities. DEFCs have several advantages compared to other types of fuel cells mainly because of their feed, ethanol, which has high energy density, is safer than hydrogen and is less toxic than methanol (both hydrogen and methanol are fuel cell feeds). To find the best Ir-based alloys the PI will use a combination of density functional theory (DFT) and the cluster expansion (CE) method. By using these two techniques simultaneously, the limitation of DFT methods due to finite computation power will be resolved. This project will be conducted at Kyoto University under the mentorship of Professor Koretaka Yuge who has done tremendous research on combining the DFT and CE methods.This award under the East Asia and Pacific Summer Institutes program supports summer research by a U.S. graduate student and is funded jointly by NSF and the Japan Society for the Promotion of Science.

燃料电池可以将不同的化学物质直接转化为电能，并且比常规燃烧发动机高得多。直接乙醇燃料电池（DEFC）使用乙醇作为燃料来源。但是，DEFC商业化的局限性是一种廉价，有效的催化剂，可以分解乙醇。虹膜合金（两种或多种材料的组合）是有前途的催化剂，因为它们具有高催化活性，并且比铂铂（传统的燃料电池催化剂）便宜。在实验上合成和测试所有可能的合金是不现实的。因此，该项目的目的是开发基于虹膜的合金的原子模型，以预测哪种合金可能稳定，良好的催化剂。使用高性能计算机的模拟可以快速，经济地预测潜在合金，然后可以在实验室中测试。因此，这项工作将加快新的Defc催化剂的商业化，并将与日本京都大学的Metal Alloys建模专家Koretaka Yuge教授合作进行。在催化和燃料电池群落中，开发直接乙醇燃料电池（DEFC）的有效催化剂至关重要。与其他类型的燃料电池相比，DEFC具有多个优势，主要是因为它们的饲料高，乙醇具有高能量密度，比氢更安全，并且比甲醇毒性更低（氢和甲醇都是燃料电池的饲料）。为了找到最佳的基于IR的合金，PI将使用密度功能理论（DFT）和簇扩展（CE）方法的组合。通过同时使用这两种技术，将解决由于有限计算能力引起的DFT方法的限制。该项目将在京都大学（Koretaka Yuge）的指导下在京都大学进行，该教授对结合DFT和CE方法进行了巨大的研究。这项奖项是在东亚和太平洋夏季学院计划下的奖项，支持美国研究生的夏季研究，并由NSF和NSF和日本促进科学促进社会共同资助。