High-Throughput Screening Approach for Catalytic Applications through Regulation of Adsorption Energies via Work Function

Adsorption energy is critical in catalysis, energy storage, and sensing. Optimal adsorption energy on a catalytic substrate is essential as extreme adsorption energy can reduce the reaction efficiency. Building on our previous research on the influence of work function on adsorption energy (Phys. Chem. Chem. Phys. 2024, 26, 3525–3530), we examined a range of two-dimensional semiconductor materials, including black phosphorene, boron nitride, and MoS2, as supporting substrates for the construction of silicene–semiconductor heterojunctions. Furthermore, we analyzed how work function changes impact adsorption energy during O2 adsorption and developed a theoretical model to explain this relationship. The model was validated by demonstrating the regulation of the catalytic reaction barrier in the oxygen reduction reaction and was applied to N2 adsorption via high-throughput screening. Our findings demonstrate that the work function modulates the adsorption energy in van der Waals heterojunctions, enhancing catalytic efficiency. This approach aligns with the Sabatier principle and offers a pathway for optimizing catalysts.