A Novel 2D-hBNX covalent inorganic framework functionalized with transition metals for enhanced catechol sensing: A density functional investigation

Abstract

Covalent inorganic frameworks (IOFs) with tunable porosity and structural versatility have emerged as promising platforms for environmental contaminant detection. This study employs density functional theory (DFT) to investigate a novel transition metal (TM = Ni, Pd, Pt)-functionalized hexaboronitroxene (hBNX: B9O3N9H6) as a 2D IOF-based sensor for the detection of catechol (CC), a hazardous environmental pollutant. TM doping significantly modifies the electronic properties of hBNX, as revealed by band structure and density-of-states analyses, enhancing CC adsorption and sensitivity. While pristine hBNX weakly interacts with CC (-0.76 eV), Ni (-1.26 eV) and Pt (-1.11 eV) improve adsorption, whereas Pd (-0.72 eV) weakens it. Optical property variations further support these findings. Structural stability assessments via ab initio molecular dynamics and phonon analyses confirm the thermal resilience of Pt.hBNX up to 350 K. The sensor exhibits exceptional sensitivity (1.28 × 10⁸) and facilitates CC desorption under realistic environmental conditions—requiring 93 s under visible light at 400 K and 1.77 s under UV light at 350 K. Additionally, a high diffusion energy barrier (3.58 eV) ensures strong TM anchoring, enhancing sensor durability. These findings establish TM-functionalized 2D hBNX as a highly stable and efficient material for hazardous pollutant detection, contributing to advanced environmental monitoring technologies