本文選題：吸附　切入點：吡啶氮　出處：《大連理工大學(xué)》2015年碩士論文　論文類型：學(xué)位論文

【摘要】：摻氮碳納米管(N-CNTs)獨特的理化性質(zhì)使其在諸多領(lǐng)域呈現(xiàn)廣闊的應(yīng)用前景。伴隨著大規(guī)模的生產(chǎn)和使用,N-CNTs將不可避免的被釋放到環(huán)境中。進入環(huán)境中的N-CNTs與污染物發(fā)生吸附作用時,可能會改變其自身及污染物的環(huán)境行為和生態(tài)風(fēng)險。因此,研究N-CNTs與水中有機污染物的吸附行為具有重要意義。目前,研究者在N-CNTs的制備、表征、電化學(xué)及生物催化等方面已經(jīng)開展了大量研究,但是水中有機污染物在N-CNTs上吸附的研究卻鮮有報道。此外,以往模擬碳納米管與化合物相互作用時,多使用完美碳管作為模型,并沒有考慮碳管實際的摻雜濃度和摻雜形態(tài)。因此,本研究考慮N-CNTs的實際形態(tài),構(gòu)建了不同摻雜濃度、摻雜形態(tài)的摻氮單壁碳納米管(N-SWNTs),基于密度泛函理論,模擬水中芳香類有機化合物在N-SWNTs上的吸附作用。計算表明,氮原子摻雜的濃度和形態(tài)對N-SWNTs的穩(wěn)定性和吸附能力都有一定影響。氮原子的摻入可以提高N-SWNTs對芳香類化合物的吸附效果,高濃度吡啶氮摻雜的N-SWNTs對芳香類化合物具有相對較強的吸附作用�；衔锱cN-SWNTs之間主要發(fā)生物理吸附,疏水作用和π-π相互作用是化合物在N-SWNTs上吸附的主要作用力,污染物的官能團可加強其與N-SWNTs之間的π-π相互作用增強吸附。本研究對N-SWNTs的生態(tài)風(fēng)險評價具有一定的指導(dǎo)意義。
[Abstract]:Because of its unique physical and chemical properties, N-CNTs have broad application prospects in many fields. With the large-scale production and use of N-CNTs, N-CNTs will inevitably be released into the environment. Therefore, it is important to study the adsorption behavior of N-CNTs with organic pollutants in water. Electrochemical and biocatalysis have been studied extensively, but the adsorption of organic pollutants on N-CNTs in water has been seldom reported. In addition, perfect carbon tubes are used as models in simulating the interaction between carbon nanotubes and compounds in the past. Therefore, considering the actual form of N-CNTs, N-SWNTs with different doping concentration and doping form are constructed, which are based on density functional theory (DFT). The adsorption of aromatic organic compounds on N-SWNTs in water was simulated. The concentration and form of nitrogen atoms have a certain influence on the stability and adsorption ability of N-SWNTs. The addition of nitrogen atoms can improve the adsorption effect of N-SWNTs on aromatic compounds. N-SWNTs doped with high concentration of pyridine nitrogen have relatively strong adsorption on aromatic compounds. Physical adsorption occurs between N-SWNTs and N-SWNTs. Hydrophobic interaction and 蟺-蟺 interaction are the main forces of adsorption on N-SWNTs. The functional groups of pollutants can enhance the 蟺-蟺 interaction between N-SWNTs and N-SWNTs and enhance the adsorption. This study has a certain guiding significance for ecological risk assessment of N-SWNTs.
【學(xué)位授予單位】：大連理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TB383.1;TQ127.11

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本文編號：1631304