Adsorption and Sensing Behavior of Pristine, P-Doped, and Al-Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis.

Abstract

This study employs first-principles density functional theory (DFT) to investigate the adsorption behavior of pristine, P-doped, and Al-doped boron nitride nanosheets toward toxic hydrogen fluoride (HF) gas. Molecular dynamics simulations conclusively validate the structural integrity of doped nanosheets. The adsorption energy calculations demonstrated that HF binds most strongly to pristine BN (-2.42 eV), followed by P-BN (-2.28 eV), with the weakest binding on Al-BN (-1.28 eV), indicating that all interactions are classified as chemisorption. However, Al-BN exhibited the fastest recovery time at just 3.28 × 10^-2 s at 500 K with ultraviolet irradiation. HF adsorption-induced changes in the bandgap and work function revealed enhanced electrical conductivity. Optical properties, including the absorption coefficient and reflectivity, display pronounced UV-spectrum peaks. This detailed analysis reveals that P-doped BN is the most sensitive and selective candidate for detecting HF. Meanwhile, Al-doped BN offers rapid desorption and operational adaptability, establishing the foundation for designing top-performing sensors.