Versatile Adsorption of Oxygenated Volatile Organic Compounds Using Transition-Metal-Decorated Tri-Unit Anthracene-Like hBN

Abstract

Transition-metal single-atom catalysts anchored on two-dimensional nanostructures provide an effective strategy for tuning electronic properties and gas-monitoring behavior. In this work, density functional theory calculations are performed to investigate a tri-unit hexagonal boron nitride framework with an anthracene-like configuration (Tri-hBNA) and its single-atom-decorated derivatives (Ag, Au, Cu Co, Fe, Ni, Pt, and Zn). Structural and binding-energy analyses confirm the high thermodynamic stability of pristine and metal-decorated systems, with metals preferentially anchored at the central region without inducing structural distortion. Metal decoration significantly modulates the wide bandgap of Tri-hBNA by introducing metal-derived states and, for magnetic dopants, spin polarization. Gas-monitoring performance toward methanol and formaldehyde is evaluated via adsorption energies, recovery times, electronic structure, and charge-transfer analyses. Pristine Tri-hBNA shows weak physisorption, whereas metal decoration markedly enhances adsorption. Coinage metals favor reversible detection, while Co, Cu, and Ni induce strong chemisorption, indicating potential for gas capture or activation.