Simulation Calculation Verification of Graphene Oxide-Decorated Silver Nanoparticles Growing on Titania Nanotube Array as SERS Sensor Substrate

Graphene oxide-decorated silver nanoparticles growing on titania nanotube array (GO/Ag/TiO2 NTA) were designed as active Surface-enhanced Raman scattering (SERS) sensor substrates for sensitive determination of the organic compound bisphenol A. The theoretical simulation calculation and experimental measurements have been adopted to investigate electronic sensing properties GO/Ag/TiO2 NTA SERS substrate. molecule adsorption surface energy are applied interfacial interaction between substrate molecule. spectrum response intensity electron transfer behavior activity specific amount BPA is 3.3, 7.1, 52.4 nmol cm−2 TiO2, Ag/TiO2, NTA, respectively, presenting superior aggregation capability. accordingly achieves low detection limit 5 × 10−7 M A density functional theory proves that reveals a higher states, lower HOMO-LUMO gap, stronger electrostatic interaction, similar band gaps in comparison with Ag/TiO2. Binary-interfaced presents more declined structure 5.87 eV rather than 4.12 mono-interfaced also exhibits 7.81 4.32 Ag/TiO2 verification results well confirm quantitative