Nitrogen reduction reaction (NRR) under ambient conditions is always a long-standing challenge in science, due to the extreme difficulty in breaking the strong NN triple bond. The key to resolving this issue undoubtedly lies in searching superior catalysts to efficiently activate and hydrogenate the stable nitrogen molecules. We herein evaluate the feasibility of WP₂ for N₂ activation and reduction, and first demonstrate WP₂ with an impressive ammonia yield rate of 7.13 μg h⁻¹ cm⁻², representing a promising W-based catalyst for NRR. DFT analysis further reveals that the NRR catalysis on WP₂ proceeds in a distal reaction pathway, and the exceptional NRR activity is originated from superior surface electron energy level matching between WP₂ and NRR potential which facilitates the interfacial proton-coupled electron transfer dynamics. The successfully unraveling the intrinsic catalytic mechanism of WP₂ for NRR could offer a powerful platform to manipulate the NRR activity by tuning the electron energy levels.

由于破坏强N N三键极为困难，因此环境条件下的氮还原反应（NRR）一直是科学界的长期挑战。解决这一问题的关键无疑在于寻找高级催化剂来有效活化和氢化稳定的氮分子。我们在此评估WP ₂用于N ₂活化和还原的可行性，并首先证明WP ₂具有7.13μgh ^-1 cm ^-2的令人印象深刻的氨生成速率，代表了一种有前途的基于W的NRR催化剂。DFT分析进一步揭示了NRR对WP _2的催化作用在远端反应路径中进行，并且异常的NRR活性源于WP ₂和NRR电位之间的优越表面电子能级匹配，从而促进了界面质子耦合电子的转移动力学。成功阐明WP ₂对NRR的内在催化机制，可以提供一个强大的平台，通过调节电子能级来操纵NRR活性。