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碳纳米纤维(CNFs)化学功能化的理论和实践方面:DFT 计算和吸附研究。

Theoretical and practical aspects of chemical functionalization of carbon nanofibers (CNFs): DFT calculations and adsorption study.

机构信息

Department of Environmental Science, University of Kuopio, FI 70211 KY, Finland.

出版信息

Bioresour Technol. 2012 Jun;113:127-31. doi: 10.1016/j.biortech.2011.12.036. Epub 2011 Dec 14.

DOI:10.1016/j.biortech.2011.12.036
PMID:22209137
Abstract

The nitric acid-functionalized commercial carbon nanofibers (CNFs) were comprehensively studied by instrumental (XRD, BET, SEM, TGA) and theoretical (DFT calculations) methods. The detailed surface study revealed the variation in the characteristics of functionalized CNFs, such as a decreased (up to 34%) surface area and impacted structural, electronic and chemical properties. The effects of functional groups were studied by comparison with pristine nanofibers. The results showed that the C-C bond lengths of the modified CNFs varied significantly. Chemical functionalization altered the frontier orbitals of the pristine material, and therefore altered the nature of their interactions with other substances. Moreover, the pristine and modified CNFs were tested for the removal of phenol from aqueous solutions. It was observed that surface modification tuned the adsorption capacity of carbon nanofibers (up to 0.35 mmol g(-1)), whereas original fibers did not demonstrate any adsorption capacity of phenol.

摘要

采用仪器(XRD、BET、SEM、TGA)和理论(DFT 计算)方法对硝酸功能化商用碳纳米纤维(CNF)进行了全面研究。详细的表面研究揭示了功能化 CNF 的特性变化,例如表面积减少(高达 34%)以及结构、电子和化学性质受到影响。通过与原始纳米纤维进行比较研究了官能团的影响。结果表明,改性 CNF 的 C-C 键长度发生了显著变化。化学官能化改变了原始材料的前线轨道,从而改变了它们与其他物质相互作用的性质。此外,还测试了原始和改性 CNF 从水溶液中去除苯酚的能力。观察到表面修饰调节了碳纳米纤维的吸附能力(高达 0.35 mmol g(-1)),而原始纤维对苯酚没有表现出任何吸附能力。

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