crossrefAdvanced Materials2026-06-06
Machine Learning Accelerated Computational Design of Bio‐Inspired Catalysts in the Nitrogen Reduction Reaction
Leonardo Di Ciano, Zihan You, Haoran Chen, Qifan Zhong, Rong‐Zhen Liao, Shaoqi Zhan
ABSTRACT The development of efficient catalysts for nitrogen conversion to ammonia is critical for a sustainable alternative to the energy‐intensive Haber–Bosch process. Yet, rational catalyst design remains highly challenging, compounded by complex structure–function relationshi…