Comment on ‘A theoretical study of nanoporous organic molecules for hydrogen storage’ [Micropor. Mesopor. Mater. 89 (2006) 138]

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• 作者：Olaf Hü ; bner ; Maximilian Fichtner and Wim Klopper
• 刊名：Microporous and Mesoporous Materials
• 出版年：2006
• 出版时间：8 September 2006
• 年：2006
• 卷：94
• 期：1-3
• 页码：371-372
• 全文大小：136 K

文摘

The interaction energy of dihydrogen with the C₁₂H₂₄O₆ crown ether (18-crown-6) is calculated at the level of second-order Møller–Plesset (MP2) perturbation theory and amounts to 5.7 kJ mol⁻¹. This value is six times smaller than the value of 34 kJ mol⁻¹ reported in Micropor. Mesopor. Mater. 89 (2006) 138, which was obtained from pseudopotential density functional calculations and interpreted as being ‘in a marginal range between physisorption and chemisorption’. A value of 34 kJ mol⁻¹ seems unreasonable, however.