High-throughput synthesis of non-noble metal catalysts

Search for activity and stability descriptor

• Evaluation of structure-reactivity relationships and electronic properties
• Identification of descriptors such as inductive effect or oxygen binding energy
  
  • e.g. Inductive effect of the second metal site is proposed as a tool to control the bonding, redox properties, and catalytic activity of oxides
  • e.g. Correlation of oxygen binding energy with carbide oxidation potential
• Combination of descriptors and machine-learning to drive catalyst design

Catalyst design by tuning redox properties

• By examination of the redox properties of different transition meta-based electrocatalysts, we introduce a universal inductive effect:
  
  • Substitution with elements of higher electronegativity would lead to lowering of the electron energy associated with the antibonding states of metal ligand;
  • Tuning the redox potential will modify the binding of the reaction intermediates on the surface, thus can lead to greater ORR/OER activity.

(Joule 2018, 2, 225-244)

Next-generation electrocatalysts derived from an experimental-theoretical platform