电催化剂
吸附
选择性
Atom(片上系统)
协调数
化学
还原(数学)
过渡金属
材料科学
计算化学
结晶学
数学
物理化学
催化作用
电化学
计算机科学
几何学
电极
离子
有机化学
嵌入式系统
作者
Federico Calle‐Vallejo
标识
DOI:10.1002/advs.202207644
摘要
The quest for enhanced electrocatalysts can be boosted by descriptor-based analyses. Because adsorption energies are the most common descriptors, electrocatalyst design is largely based on brute-force routines that comb materials databases until an energetic criterion is verified. In this review, it is shown that an alternative is provided by generalized coordination numbers (denoted by CN¯$\overline {{\rm{CN}}} $ or GCN), an inexpensive geometric descriptor for strained and unstrained transition metals and some alloys. CN¯$\overline {{\rm{CN}}} $ captures trends in adsorption energies on both extended surfaces and nanoparticles and is used to elaborate structure-sensitive electrocatalytic activity plots and selectivity maps. Importantly, CN¯$\overline {{\rm{CN}}} $ outlines the geometric configuration of the active sites, thereby enabling an atom-by-atom design, which is not possible using energetic descriptors. Specific examples for various adsorbates (e.g., *OH, *OOH, *CO, and *H), metals (e.g., Pt and Cu), and electrocatalytic reactions (e.g., O2 reduction, H2 evolution, CO oxidation, and reduction) are presented, and comparisons are made against other descriptors.
科研通智能强力驱动
Strongly Powered by AbleSci AI