The aim of this paper was to evaluate the influence of surface chemistry on the structure and adsorption capacities of functionalized mesoporous SBA-15 organosilicas. The silica surface was decorated with a wide range of surface functional groups including amine, pyridine, urea, cyano, thiocyanate, thiol, and others. The synthesized materials were applied as sorbents of diclofenac, which is considered to be a priority hazardous pharmaceutical. For some of the samples there were observed very high adsorption uptakes reaching 925 mg per gram of the sorbent while for the others adsorption was negligible. The Density Functional Theory (DFT) calculations were made to investigate in detail interactions between diclofenac and the selected functional groups present on the silica surface. The calculations helped to establish links between the surface chemistry and the sorbent surface-diclofenac interactions responsible for adsorption properties.

本文的目的是评估表面化学对功能化介孔SBA-15有机二氧化硅的结构和吸附能力的影响。二氧化硅表面装饰有各种表面官能团，包括胺，吡啶，脲，氰基，硫氰酸酯，硫醇等。合成的材料用作双氯芬酸的吸附剂，双氯芬酸被认为是优先考虑的危险药物。对于某些样品，观察到非常高的吸附吸收，达到每克吸附剂925 mg，而对于其他样品，吸附可忽略不计。进行密度泛函理论（DFT）计算以详细研究双氯芬酸与二氧化硅表面上存在的所选官能团之间的相互作用。