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

这个项目的重点是寻找更适合燃料电池电极的催化剂。工作的理论部分将针对阴极的氧还原和阳极的甲醇氧化。电场效应和溶剂效应都要考虑在内。该理论可以深入了解清洁铂单晶表面上甲醇分子中C-H和O-H键断裂之间的竞争。阳极的CO中毒也将得到解决。对CO在各种合金上吸附的研究将是为了确定哪种合金的结合能最低，从而具有最大的CO耐受性。在阴极催化下对O=O键的断键进行了研究；随后，将研究通常涉及水形成的总阴极反应。在其他教员的指导下，将采用互补的组合方法。教育部分包括开设一门计算化学课程。通过引进其他地方开发的概念测试，还将包括一个合作学习项目。这项工作有可能指导可能导致改进甲醇燃料电池的研究。

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.