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 0.01<i>e</i> to 0.02<i>e</i>, 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.