CO/BCN-109.11° exhibits the lowest reaction potential of -0.23 V. Our findings establish interfacial twisting as an effective strategy for simultaneously optimizing thermodynamics and kinetics in electrocatalytic urea synthesis. Finally, we apply the Sure Independence Screening and Sparsifying Operator (SISSO) approach to identify a physically interpretable descriptor that quantitatively correlates twist-induced structural factors with catalytic performance, providing a key insight into the structure-activity relationship.
Wang et al. (Thu,) studied this question.