Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO 2 Reduction to Hydrocarbon/Alcohol

A major impediment to the electrocatalytic CO2 reduction reaction (CRR) is the lack of electrocatalysts with both high efficiency and good selectivity toward liquid fuels or other valuable chemicals. Effective strategies for the design of electrocatalysts are yet to be discovered to substitute the conventional trial-and-error approach. This work shows that a combination of density functional theory (DFT) computation and experimental validation of molecular scaffolding to coordinate the metal active centers presents a new molecular-level strategy for the development of electrocatalysts with high CRR selectivity toward hydrocarbon/alcohol. Taking the most widely investigated Cu as a probe, our study reveals that…

• NC
  National Computational Infrastructure
• AG
  Australian Government
• AS
  Australian Synchrotron
• AR
  Australian Research Council

  Awards: DP160104866, DP140104062, DE160101163, DP170104464, FL170100154