Single-Atom Saturation: A Fundamental Principle for Single-Atom-Site Catalyst Design

Single-atom alloys (SAAs), with twin advantages of alloys and single-atom catalysts, have emerged as an innovative class of electrocatalysts. This uniqueness is expected to achieve unattainable catalytic performance but simultaneously gives rise to the absence of guidelines for designing desired SAAs. Herein, we proposed a fundamental principle, single-atom saturation (SSA), to quantify the binding strength of different intermediates on SAAs, enabling the rapid and qualitative evaluation of the catalytic activity across various reactions. SSA is rationalized by combining the variation of electronic structure (d electron occupancy saturation) and geometrical structure (coordination saturation) of the single…

• NN
  National Natural Science Foundation of China

  Awards: 22033002, 22422303, 22303011, 92261112, 22173018
• BR
  Basic Research Program of Jiangsu Province

  Award: BK20220800
• NK
  National Key Research and Development Program of China

  Award: 2022YFA1503103
• FR
  Fundamental Research Funds for the Central Universities

  Award: 2242023R40016