Boron Phosphide Nanoparticles: A Nonmetal Catalyst for High-Selectivity Electrochemical Reduction of CO to CH OH.

Electrocatalysis has emerged as an attractive way for artificial CO fixation to CH OH, but the design and development of metal-free electrocatalyst for highly selective CH OH formation still remains a key challenge. Here, it is demonstrated that boron phosphide nanoparticles perform highly efficiently as a nonmetal electrocatalyst toward electrochemical reduction of CO to CH OH with high selectivity. In 0.1 m KHCO , this catalyst achieves a high Faradaic efficiency of 92.0% for CH OH at -0.5 V versus reversible hydrogen electrode. Density functional theory calculations reveal that B and P synergistically promote the binding and activation of CO , and the rate-determining step for the CO reduction reaction is dominated by *CO + *OH to *CO + *H O process with free energy change of 1.36 eV. In addition, CO and CH O products are difficultly generated on BP (111) surface, which is responsible for the high activity and selectivity of the CO -to-CH OH conversion process.