Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements
Understanding Carbon Dioxide Adsorption in Carbon Nanotube Arrays: Molecular Simulation and Adsorption Measurements
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DOI：
10.1021/jp403624c
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发表时间：
2013-06
影响因子：
3.7
通讯作者：
M. Rahimi;J. Singh;Deepu J. Babu;J. J. Schneider-J.;F. Müller-Plathe
中科院分区：
文献类型：
--
作者：
M. Rahimi;J. Singh;Deepu J. Babu;J. J. Schneider-J.;F. Müller-Plathe
采用巨正则Monte Carlo模拟和吸附实验研究了303 K下CO2在直径为5 nm的三维定向双壁碳纳米管上的吸附行为。部分吸附等温线的模拟，只有内管体积、只有管之间的间隙和不受限制的，允许将实验吸附等温线分解成不同区域的贡献。结果与大多数内管体积可用于CO2的显微镜观察结果一致。此外，对于本工作中考虑的压力范围，p < 40 bar，非限制性吸附等温线在数量上相当于内部和外部吸附的总和，表明内部和外部区域之间没有显著干扰。管间距在0 ~ 15 nm范围内变化，对吸附热和吸附容量有显著影响。过量吸附与d呈非线性关系。
Grand-canonical Monte Carlo simulations and adsorption experiments are conducted to understand the adsorption of CO2 onto bundles of 3D aligned double-walled carbon-nanotubes of diameter 5 nm at 303 K. The simulation of partial adsorption isotherms, i.e., only inner tube volume, only interstices between tubes, and unrestricted, allows a breakdown of the experimental adsorption isotherms into contributions of different regions. The results are compatible with microscopic observations of the majority of the inner tube volumes being accessible for CO2. Further, the unrestricted adsorption isotherm is quantitatively equivalent to the sum of inner and outer adsorption for the pressure range considered in this work, p < 40 bar, indicating no significant interference between inner and outer regions. The intertube distance, which is varied from 0 to 15 nm, dramatically affects the isosteric heat of adsorption and adsorption capacity. Excess adsorption is found to display a nonlinear behavior with d, for unrestric...