SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering , Stanford University , 450 Serra Mall , Stanford , California 94305 , United States.
SUNCAT Center for Interface Science and Catalysis , SLAC National Accelerator Laboratory , Menlo Park , California 94025 , United States.
Chem Rev. 2018 Mar 14;118(5):2302-2312. doi: 10.1021/acs.chemrev.7b00488. Epub 2018 Feb 6.
Despite the dedicated search for novel catalysts for fuel cell applications, the intrinsic oxygen reduction reaction (ORR) activity of materials has not improved significantly over the past decade. Here, we review the role of theory in understanding the ORR mechanism and highlight the descriptor-based approaches that have been used to identify catalysts with increased activity. Specifically, by showing that the performance of the commonly studied materials (e.g., metals, alloys, carbons, etc.) is limited by unfavorable scaling relationships (for binding energies of reaction intermediates), we present a number of alternative strategies that may lead to the design and discovery of more promising materials for ORR.
尽管人们一直在努力寻找用于燃料电池的新型催化剂，但过去十年中，材料的固有氧还原反应（ORR）活性并没有显著提高。在这里，我们回顾了理论在理解 ORR 机制中的作用，并重点介绍了用于识别具有更高活性的催化剂的基于描述符的方法。具体来说，通过表明通常研究的材料（例如金属、合金、碳等）的性能受到不利的标度关系（对于反应中间体的结合能）的限制，我们提出了一些可能导致设计和发现更有前途的 ORR 材料的替代策略。
