Nonmetal Atom Doping Induced Orbital Shifts and Charge Modulation at the Edge of Two-Dimensional Boron Carbonitride Leading to Enhanced Photocatalytic Nitrogen Reduction

Electronic structure, particularly charge state analysis, plays a crucial role in comprehending catalytic mechanisms. This study focuses on metal-free boron carbonitride (BCN) nanosheets as a case study to investigate the impact of heteroatom doping on the charge state of active sites at the edge of two-dimensional (2D) metal-free nanomaterials. Our observations revealed that the doping induces a shift in the frontier p