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Selective Sequestration of Toxic NOx Gases by P-Doped Graphene: A Density Functional Theory Study
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DOI：10.1002/apxr.202500236.png)
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Abstract
En 中文
Using DFT simulations, this study investigates the selective adsorption and sensing mechanism of phosphorus-doped graphene (P-grap) toward NOx (NO and NO2) molecules. The findings reveal that P doping introduces a significant spin density on the graphene surface, which enhances the interaction strength and increases the adsorption energy of NOx species compared to pristine graphene. The electronic structure analysis confirms that NOx adsorption markedly alters hybridization near the Fermi level, indicating a strong interaction and substantial modification of surface properties. The P-graph demonstrates exceptional selectivity for NOx, maintaining strong adsorption and electronic response while other common environmental gases (CO, CO2, NH3, SO2, and H2O) show negligible interaction, confirming its selective robust sensing capability. Furthermore, recovery time calculations suggest that the desorption of NOx molecules from the P-grap surface is feasible and rapid under temperature variation, ensuring reusability of the sensor material. Overall, the findings highlight that P-grap exhibits strong affinity, high sensitivity, and remarkable selectivity for NOx molecules while retaining fast recovery at room temperature. These properties suggest that P-grap is a promising candidate for next-generation gas sensors capable of operating efficiently under real atmospheric conditions.
Keywords:
adsorption energy
DFT approach
NOx
P-grap surface
recovery
selective
Journal
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IF:
2.8
Papers:
85
Citations:
482
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