Ab initio investigation of NO capture by Fe/Co/Ni‑doped biphenylene monolayers

We employ first-principles density functional theory (DFT) calculations to explore the potential of Fe-, Co–, and Ni-doped biphenylene (BP) monolayers as efficient materials for nitric oxide (NO) gas detection and capture. Our results reveal strong chemisorption of NO gas, with adsorption energies of − 2.820, − 2.016, and − 2.504 eV, respectively. Spin-polarized partial density of states (PDOS) analysis indicates notable magnetic modulation upon NO adsorption, particularly the quenching of spin in Fe-doped BP and induced asymmetric spin polarization in Co– and Ni-doped systems. Charge transfer analysis, as determined by Bader charge, electron density difference (EDD), and electron localization function (ELF), confirms significant electron donation from the doped surfaces to the NO molecule, correlating with an enhanced adsorption strength. Metal doping significantly reduces the work function (ϕ) value of the BP monolayer, while subsequent NO adsorption slightly increases due to electron transfer from the metal dopants to the NO gas. Moreover, ab initio molecular dynamics (AIMD) simulations at 300 K demonstrate the thermal stability of the NO-adsorbed configurations, reinforcing the feasibility of these systems under ambient temperature. Collectively, our findings highlight the strong interaction between NO gas and metal-doped BP monolayers (M@BP), underscoring their promise for advanced NO gas storage and sensing technologies.