Mo/Ti-embedded γ-graphyne for enhanced capture, detection, and stable storage of NO gas molecules: a first-principles study

Abstract This study systematically investigates the effects of metal atom (Fe, Ru, Cr, Mo, Ti, V, Co, Pd, Pt, Cu, Au) embedding on γ -graphyne (GY)’s capacity for nitric oxide (NO) capture, storage, and detection using first-principles calculations. The findings reveal that pristine GY exhibits weak physisorption to NO molecules, limiting its practical application in NO storage. Remarkably, screening identifies Mo- and Ti-embedded GY systems (Mo/GY and Ti/GY) as superior candidates, exhibiting notably improved NO adsorption capabilities. The analysis demonstrates that NO adsorption induces a cascade of electronic modulations. Specifically, charge transfer between metal atoms and NO triggers the redistribution of energy bands near the Fermi level, reducing the semiconductor bandgap. Additionally, spin-polarization reorganization decreases the total magnetic moment, attributed to altered d -orbital hybridization. Furthermore, dielectric function intensification in the low-energy region correlates with impurity energy levels transition, enabling optical detection. Importantly, temperature-dependent desorption analysis demonstrates exceptional stability, with NO remaining bound to Mo/GY up to 2.288 × 10 4 s at 1700 K, surpassing conventional storage materials under extreme conditions. This work establishes a theoretical foundation for designing multifunctional GY-based systems integrating rapid capture (the considerable adsorption energy), long-term storage ((recovery time) τ > 10 4 s), and one-time multi-signal synergistic detection (electrical/magnetic/optical) of NO gas.