Atomic-level insights into the activation of nitrogen via hydrogen-bond interaction toward nitrogen photofixation

As the activation of N-2 molecules is generally regarded as the bottleneck in N-2 reduction, it is of significant importance to develop promising strategies to efficiently activate N-2 molecules. Herein, we discovered an innovative approach to activate N-2 molecules via hydrogen-bond interaction in N-2 photofixation. Porous Cu with surface modification of S atoms (3%-S/Cu) exhibited remarkable catalytic activity and stability in N-2 photofixation. Further mechanistic studies revealed that surface S atoms directly participated in the catalytic process by accepting and donating H atoms. In addition, the forming S-H bond significantly promoted the activation of N-2 molecules via hydrogen-bond interaction, contributing to the enhanced catalytic activity.

Automated summary

The activation of N-2 molecules plays a crucial role in N-2 reduction, with surface-modified porous Cu demonstrating impressive catalytic activity in N-2 photofixation. S atoms on the surface directly participate in the catalytic process, accepting and donating H atoms, which contributes to the activation of N-2 molecules through hydrogen-bond interaction and enhances catalytic activity.