A High-Throughput Computational method for Rational Design of Heteroatom-Doped Biomass-Derived Functional Carbons

Abstract Biomass-derived carbon materials are emerging as sustainable platforms for catalysis, energy storage, and environmental remediation. Their tunable porosity, surface chemistry, and electronic properties can be enhanced through heteroatom doping and molecular functionalization. However, the complexity of its structural performance relationship hinders its rational design. This study presents a fully automated, high-throughput computational workflow for the generation, simulation, and analysis of doped and functionalized biomass-derived carbon structures. This workflow integrates structure generation, ORCA-based quantum chemical calculations, output interpretation, and visualization within a unified Python framework. By using coronene as a model system, nitrogen doping and carbon dioxide adsorption are analyzed, revealing characteristic changes in electronic structure, vibrational signatures, and binding stability. This approach enables reproducible and scalable screening of large libraries of carbon variants, providing methodological advances and scientific insights for the design of next-generation functional carbons.