催化作用
碳纳米管
乙炔
密度泛函理论
共价键
X射线光电子能谱
氮气
化学
金属
兴奋剂
无机化学
化学工程
材料科学
纳米技术
有机化学
计算化学
光电子学
工程类
作者
Kai Zhou,Bo Li,Qiang Zhang,Jia‐Qi Huang,Gui‐Li Tian,Jinchao Jia,Meng‐Qiang Zhao,Guohua Luo,Dang Sheng Su,Fei Wei
出处
期刊:Chemsuschem
[Wiley]
日期:2014-01-23
卷期号:7 (3): 723-728
被引量:122
标识
DOI:10.1002/cssc.201300793
摘要
Abstract Nitrogen‐doped carbon nanotubes (N‐CNTs) are found to be active as one novel heterogeneous catalyst for acetylene hydrochlorination reaction, possessing good activity (TOF=2.3×10 −3 s −1 ) and high selectivity (>98 %). Compared to toxic and energy‐consuming conventional catalysts, such as HgCl 2 , N‐CNTs are more favorable in terms of sustainability, because of their thermo‐stability, metal‐free make up, and the wide availability of bulk CNT. Coupling X‐ray photoelectron spectroscopy and density functional theory computations (DFT), the main active source and reaction pathway are shown. Good linearity between the quaternary nitrogen content and conversion is revealed. DFT study shows that the nitrogen doping enhanced the formation of the covalent bond between C 2 H 2 and NCNT compared with the undoped CNT, and therefore promoted the addition reaction of the C 2 H 2 and HCl into C 2 H 3 Cl.
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