Unraveling the Reaction Mechanism and Activity of Grain Boundary Engineered M2C MXenes Toward Urea Electrosynthesis by High-Throughput DFT Calculations and Machine Learning.
Electrochemical urea synthesis from carbon and nitrogen sources holds significant potential for addressing environmental and energy challenges, yet complex reaction networks and competitive side reactions hinder the rational design of efficient electrocatalysts. Here, we performed high-throughput density-functional the...