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.