Bo Shen1,Chad Mirkin1
Northwestern University1
Nanoparticles with high-index facets are particularly attractive as electrocatalysts because such facets typically consist of a high density of low-coordinated atomic steps and kinks. However, the synthesis of high-index facet nanoparticles is very challenging, which prevents the wide application of such materials. Herein, we addressed this challenge by developing synthetic methods based on ligand-free, solid-state reactions. Combining synthetic techniques with high-throughput DFT simulations and machine learning, we have discovered a library of multimetallic high-index facet nanoparticles. Additionally, the size, composition, crystal structures, and phase structures of such materials can be further controlled by nanolithography, leading to a huge database of high-index facet catalysts, which can be used for a range of energy-related applications including electrooxidation of liquid fuels and CO<sub>2</sub> reduction.