Cooperative Cu with defective MXene for enhanced nitrate electroreduction to ammonia
Yi Tan, Yijin Zhao, Xiaokang Chen, Shengliang Zhai, Xiao Wang, Le Su, Hongyan Yang, Wei Deng, Ghim Wei Ho, Hao Wu
Abstract
Abstract The electroreduction of nitrate (NO 3 RR) to ammonia (NH 3 ) provides a promising solution to enable environmental remediation caused by ‐containing waste and also allows for energy‐saving NH 3 generation. Adsorption of *NO 2 intermediate may be strengthened to decrease byproducts (e.g., ) and favor the eight‐electron NO 3 RR into NH 3 . In this work, copper‐incorporated O‐vacancy containing Ti 3 C 2 MXene (Cu@Ti 3 C 2 O v ) is reported, which cooperatively inhibits production and facilitates hydrogenation, leading to approximately 100% Faradaic efficiencies of NH 3 and high yield rates at various potentials. Density functional theory calculations show that and the *NO 2 intermediates have a significant interaction with the Cu@Ti 3 C 2 O v catalyst. Moreover, the formation of has a high energy barrier, which explains the appealing catalytic performance of the Cu@Ti 3 C 2 O v toward NO 3 RR with suppressed and elevated NH 3 selectivity. This work would motivate the prudent design of new catalysts for high‐performance NO 3 RR to NH 3 by elucidating the significance of stabilizing the *NO 2 intermediate.