▎ 摘　　要

Focused on the decontamination of pharmaceutical pollutants via an adsorption approach, the adsorptive mode and capacity of adsorbents have been explored with a strategy by incorporating Ti into graphene (TG) frame using the density functional theory (DFT). Aspirin is used as a model molecule and pristine graphene (PG) as comparative substrate in this study. It is notified for PG, aspirin is adsorbed with a C-ring parallel orientation. It presents a weak physical adsorption through pi-pi interaction with an energy value of -0.846 eV. Whereas, a stronger chemical adsorption of aspirin on surface of TG with even lager adsorption energy of -2.772 eV is confirmed. The analysis based on Hirshfeld population and electronic distribution show the electrons of aspirin transfer to TG with an electron transport channel of O-Ti-C, which contribute to steer the enhanced adsorption. Furthermore, band structure and density of state display more densely and successive semimetal feature with a very slight band gap for TG, confirming the enhanced harvesting ability for wide wavelength regions of solar light. Consequently, the present investigation demonstrates by incorporating metal into PG frame, a strong adsorption material toward pharmaceutical contaminant could be achieved.