Breaking the Brønsted–Evans–Polanyi relationship in N2 adsorption driven by potential-dependent repositioning of frontier orbitals: a sweet marriage of machine learning-assisted screening and the electric double-layer effect

We conducted an upgrade prediction for NRR electrocatalysts on g-C 16 N 5 featuring the local coordinationof TM–N 4 , with Mo@g-C 16 N 5 standing out. Using the constant-potential method and an implicit solvent model, we find the electric double-layer capacitance is key in modulating the kinetic barrier.