DFT study on B doping concentration-dependent electronic structure and OER catalytic performance of double-vacancy Cr-N-C catalysts

With the surging global demand for clean energy, electrochemical water-splitting research has grown in importance, where the oxygen evolution reaction (OER) is a key half-reaction for sustainable energy conversion and storage. This work uses density functional theory (DFT) to systematically study the OER properties of pristine Cr-N-C catalysts and B-doped Cr-N-C systems. The results showed that B doping effectively balances the adsorption energies of reaction intermediates, significantly boosting catalytic performance. Further evaluations of formation energy, d-band center, and Crystal Orbital Hamiltonian Population (COHP) clarify the mechanisms: non-metallic B optimizes Cr active sites electronically, reduces reaction energy barriers, and precisely regulates adsorption strength through Cr d-orbital charge transfer, d-p hybridization, and d-band center modulation. These synergistic effects drive efficient catalytic activity, as reflected by improved OER performance. This study deepens the understanding of Cr-N-C catalysts and lays a theoretical foundation for the rational design of high-efficiency two-dimensional carbon-based electrocatalysts.