Computational insights into metals (Ni, Pt, Pd) decorated Si-doped graphene/boron nitride hybrids for enhanced carbaryl gas (C12H11NO2) adsorption

Carbaryl gas has detrimental impacts on both the environment and human health; therefore, the development of an efficient adsorbent may help reduce the risks this gas poses. In this study, Si-doped and transition metal (Ni, Pt, and Pd) decorated graphene/boron nitride (GP_BN) heterostructures were systematically analyzed for their potential as adsorbents for carbaryl gas. The geometric properties reveal that the inclusion of Si, Ni, Pt, and Pd significantly alters the structural attributes, enhancing reactivity and adsorption capabilities. HOMO-LUMO analysis showed that the Si@GP_BN model had the highest stability (Eg = 0.836 eV), while SiPt@GP_BN exhibited the highest conductivity (Eg = 0.005 eV). Upon interaction with carbaryl gas, most complexes demonstrated an increase in energy gap, indicative of diverse electronic responses. Second-order perturbation energy analysis highlighted strong donor-acceptor interactions, with notable stabilization energies, especially in SiPt@GP_BN systems. Surfaces displayed similar electron transfer behavior, supported by closed work function energy values (2.989 to 3.956 eV). Charge transfer results indicated polar covalent bond formation, with high dipole moments, especially at the oxygen site. Adsorption energies at the oxygen site (13.494 to 19.820 eV) suggested chemisorption, while nitrogen site adsorption (>200 eV) implied physisorption. Adsorption studies indicated that carbaryl is more feasibly adsorbed at oxygen sites due to lower adsorption energies. QTAIM, ELF, and NCI analyses confirmed the non-covalent nature of interactions, with hydrogen bonds and van der Waals forces playing crucial roles. These findings collectively highlight the potential of Si-doped and transition metal-decorated graphene/boron nitride nanocomposites as effective adsorbents for carbaryl gas, offering insights into their electronic properties and interaction mechanisms.