Enhancement of Catechol Sensing due to Strain in BeN ₄ Monolayers: A Computational Study

Catechol (CC), also known as 1,2-dihydroxybenzene, is a hazardous industrial pollutant that poses significant environmental and health risks, including skin irritation and vision damage. Developing an efficient sensing material for catechol detection is a critical challenge. This study employs first-principles density functional theory (DFT) to investigate the catechol-sensing performance of pristine and a biaxially strained BeN₄ monolayers, which are recently synthesized two-dimensional Dirac semimetal. When compressive strain is applied to the BeN₄ monolayer, the catechol adsorption energy increases from -0.90 to -0.98 eV, and the amount of charge transfer enhances from 0.01e to 0.02e, indicating improved interaction strength and sensitivity. The density of states and reduced density gradient (RDG) plots provide important insights into the interaction between CC and the BeN₄ monolayer. CC binding is due to charge transfer from the oxygen 2p orbital of the CC molecule to the BeN₄ nanosheet. Ab initio molecular dynamics (AIMD) simulations confirm the thermal stability of the nanosheet at 500 K. The CC recovery time from the strained BeN₄ nanosheet under visible light is 70.5 s at 300 K. This theoretical study is of significant importance for the design of efficient catechol-sensing devices.