CAREER: Catalyst Design for Environmentally Friendlier Energy Production: A Concerted First-Principles and Combinatorial Methods Approach

职业：环境友好型能源生产的催化剂设计：协调一致的第一原理和组合方法

• 批准号: 0134561
• 负责人: Emmanouil Mavrikakis
• 金额: --
• 依托单位: University of Wisconsin-Madison
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-01-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0134561&HistoricalAwards=false
• 关键词: CAREER; Catalyst; Design; Environmentally; Friendlier

This project focuses on finding more suitable catalysts for fuel-cell electrodes. The theoretical portion of the work will be aimed at both oxygen reduction at the cathode and methanol oxidation at the anode. Both electric field effects and solvent effects will be taken into account. The theory can offer insights into the competition between C-H and O-H bond breaking in the methanol molecule on clean platinum single-crystal surfaces. The CO poisoning of the anode will also be addressed. Studies of CO adsorption on various alloys will be studies to determine which alloys give the lowest binding energy, and thus have the greatest potential for CO tolerance. At the cathode catalytic bond breaking of the O=O bond will be studies; subsequently, the total cathode reaction, which typically involves water formation will be investigated. A complementary combinatorial approach will be undertaken in conjunction with guidance from other faculty. The educational component involves the development of a course in computational chemistry. A program in cooperative learning will also be included through the introduction of ConceptTests developed elsewhere. This work has the potential to guide research that may result in an improved methanol fuel cell.

该项目的重点是为燃料电池电极寻找更合适的催化剂。 工作的理论部分将针对阴极处的氧还原和阳极处的甲醇氧化。 电场效应和溶剂效应都将被考虑。 该理论可为研究清洁铂单晶表面甲醇分子中C-H键和O-H键断裂的竞争提供理论依据。 阳极的CO中毒也将得到解决。 CO吸附在各种合金的研究将研究，以确定哪些合金给出最低的结合能，从而具有最大的潜力，为CO的宽容。 在阴极催化键断裂的O=O键将进行研究，随后，总的阴极反应，这通常涉及水的形成将进行调查。 一个互补的组合方法将与其他教师的指导结合进行。 教育部分涉及计算化学课程的开发。 合作学习方案也将通过引进其他地方开发的概念测试而纳入其中。 这项工作有可能指导研究，可能导致改进的甲醇燃料电池。