Investigation on the steered adsorption of aspirin through a constructed electronic transport tunnel by incorporating Ti into graphene with DFT approach
Investigation on the steered adsorption of aspirin through a constructed electronic transport tunnel by incorporating Ti into graphene with DFT approach
复制标题
用 DFT 方法研究通过将 Ti 掺入石墨烯构建的电子传输隧道对阿司匹林的定向吸附
DOI：
10.1016/j.apsusc.2020.148420
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发表时间：
2021-01-08
影响因子：
6.7
通讯作者：
Lv, Li
中科院分区：
文献类型：
--
作者：
Hu, Yifu;Wang, Yuanjiang;Lv, Li
以吸附法去除药物污染物为重点，利用密度泛函理论（DFT）探讨了将Ti纳入石墨烯（TG）框架的吸附剂的吸附模式和容量。在本研究中，阿司匹林被用作模型分子，而原始石墨烯（PG）被用作比较底物。它被通知为PG，阿司匹林以c环平行取向吸附。它通过π - π相互作用表现出弱的物理吸附，能量值为-0.846 eV。而阿司匹林在TG表面的化学吸附更强，吸附能更大，为-2.772 eV。基于Hirshfeld种群和电子分布的分析表明，阿司匹林的电子通过O-Ti-C的电子传递通道转移到TG，这有助于引导吸附的增强。此外，TG的能带结构和态密度显示出更密集和连续的半金属特征，并且带隙很小，证实了对太阳光宽波长区域的捕获能力增强。因此，本研究表明，通过将金属掺入PG框架中，可以实现对药物污染物的强吸附材料。
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.