Heterostructure molecular catalysts have attracted significant attention for their distinctive catalytic activity in the electrocatalytic CO2 reduction reaction. To investigate the intrinsic reaction mechanisms, 3d-transition metal-phthalocyanine-based catalysts were systematically investigated. The results demonstrate that the heterostructure catalysts, composed of 3d-transition metal phthalocyanine and two-dimensional nitrogen-doped graphene, successfully modulate the electron configuration of the central metal atom and push its d(z)(2) orbitals close to the Fermi level which can lower the e...
