Amine Basicity (pKb) Controls the Analyte Binding Energy on Single Walled Carbon Nanotube Electronic Sensor Arrays

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YONGJIAN TANG

The density functional theory (DFT) is used to investigate the adsorption of H 2 molecules on the Al-adsorbed single-walled carbon nanotube (Al-SWCNT) and the hydrogen storage capacity. The most stable position for the Al atoms adsorbed on the outer surface of SWCNT is confirmed with the binding energy of -2.510 eV. The research results indicate that the hydrogen storage capacity can be greatly improved when the adsorbed H 2 molecules are arranged into a layered structure, and the analyzing of electronic density also supports this point. It is found that the H 2 molecules can be absorbed in six layers at most with a suitable average binding energy of -0.131 eV / H 2, and the hydrogen storage capacity of Al-(7, 7) SWCNT ( Al 7 C 70) is approximately 28.0 wt% which is much higher than the DOE's target.


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