Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas, Departamento de Quimica, Facultad de Ciencias Exactas, UNLP, CC 16, Suc. 4 (1900) La Plata, Argentina.
Langmuir. 2010 Jan 19;26(2):786-95. doi: 10.1021/la902192a.
We present the combined results of ab initio and molecular mechanical calculations, computer simulations, and adsorption isotherms investigations of CH(4) adsorbed on HiPco single-walled carbon nanotubes. Isotherms and adsorption energies obtained in our model and simulations are in good agreement with ours and others experimental results. The theoretical analysis conducted for various homogeneous bundles of close-ended and open-ended tubes confirm not only the adsorption in at least two different stages but also the role played by each of the different adsorption sites on the nanotube bundles. The study of different site and nanotube sizes allows us to establish the presence of open tubes in the as-produced HiPco bundles, without regarding the role that adsorption in large interstitial channels may play. Our results also show that predicted scenarios, for the mechanism and the preferential adsorption sites depend on the size of the nanotubes and those of the bundles.
我们展示了 CH(4)在 HiPco 单壁碳纳米管上吸附的从头算和分子力学计算、计算机模拟和吸附等温线研究的综合结果。我们的模型和模拟中得到的等温线和吸附能与我们和其他人的实验结果吻合良好。对各种封闭端和开口端的均匀束的理论分析不仅证实了至少两个不同阶段的吸附，还证实了不同吸附位在纳米管束上所起的作用。对不同的位和纳米管大小的研究使我们能够确定在原始 HiPco 束中存在开口管，而不考虑大的间隙通道中的吸附可能起的作用。我们的结果还表明，预测的机制和优先吸附位的情景取决于纳米管和管束的大小。
