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AB Intio Study on the Interaction between CH_4 and the Coal Surface |
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| Authors: | CHEN Chang guo WEI Xi wen XIAN Xue fu |
| Abstract: | The atom cluster model of coal surface is proposed.Quantum chemical ab initio calculation with base set STO 4 31G indicates that the interaction between CH 4 and coal surface is anisotropy and the maximum interaction potential (or adsorption potential) is 2.65 kJ/mol,rotation potential barrier is 1.34 kJ/mol.These results have shown that the adsorption of methane on coal surface should be a physical process (that is,freezing on surface). |
| Keywords: | coal CH_4 interaction potential quantum chemistry ab initio calculation |
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