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Article Abstract
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 ( , , 3525-3530), we examined a range of two-dimensional semiconductor materials, including black phosphorene, boron nitride, and MoS, as supporting substrates for the construction of silicene-semiconductor heterojunctions. Furthermore, we analyzed how work function changes impact adsorption energy during O 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 N 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.
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