Electronic descriptors for designing high-entropy alloy electrocatalysts by leveraging local chemical environments

High-entropy alloys (HEAs) present a vast compositional space for fine-tuning electrocatalytic activities, leveraging millions of distinct active sites on the surface. However, the intricate local chemical environment poses challenges to the rational and efficient design of HEA electrocatalysts with high reactivity. Here, focusing on noble-metal HEAs for oxygen reduction reactions, we propose a straightforward yet effective descriptor for quantitively determining the local reactivities of HEAs. This descriptor is based on a linear combination of the intrinsic d-band filling of the active center and the neighborhood electronegativity. Our model offers an accurate and robust description of the binding strengths…

• NN
  National Natural Science Foundation of China

  Awards: 52101016, 22173047, 52271006
• GO
  Government of Jiangsu Province
• PG
  People's Government of Jilin Province
• NS
  Natural Science Foundation of Jiangsu Province

  Award: BK20221495
• CZ
  Chinesisch-Deutsche Zentrum für Wissenschaftsförderung

  Award: M-0147
• FR
  Fundamental Research Funds for the Central Universities

  Award: 30922010716