| 镍基上CH_4脱氢与超临界CO_2重整的量化计算 |
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| 引用本文： | 徐文媛,龙威,杜瑞焕.镍基上CH_4脱氢与超临界CO_2重整的量化计算[J].化学通报,2011(8):732-736. |
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| 作者姓名： | 徐文媛 龙威 杜瑞焕 |
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| 作者单位： | 华东交通大学化学化工系; |
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| 基金项目： | 国家自然科学基金项目(30760137); 江西省自然科学基金项目(2008GQ0060)资助 |
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| 摘 要： | 采用密度泛函理论（B3LYP）、从头计算及微扰方法计算了超临界状态下镍基催化剂上甲烷逐步脱氢与超临界CO2重整制合成气的反应机理。计算结果表明,甲烷与CO2的重整反应分为5步进行,其超临界态下各反应的焓变分别为：-86.889、47.453、75.812、54.658和-209.460kJ/mol。各步反应的活化能数据...
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| 关 键 词： | CH4/CO2重整 反应机理 超临界 理论计算 |
Theoretical Investigation of Methane's Dehydrogen-Reforming with Supercritical CO_2 over Nickel |
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| Xu Wenyuan,Long Wei,Du Ruihuan.Theoretical Investigation of Methane's Dehydrogen-Reforming with Supercritical CO_2 over Nickel[J].Chemistry,2011(8):732-736. |
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| Authors: | Xu Wenyuan Long Wei Du Ruihuan |
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| Institution: | Xu Wenyuan,Long Wei,Du Ruihuan(Department of Chemistry and Chemical Engineering,East China Jiaotong University,Nanchang 330013) |
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| Abstract: | The mechanism of methane reforming with supercritical CO2 on Nickel had been investigated by DFT,ab initio and perturbation methods.The results showed that the reforming reaction was divided into five steps under the supercritical state,the enthalpy of each step was:-86.889,47.453,75.812,54.658 and-209.460kJ/mol,respectively.Among them the second step was the rate determining step with activation energy of 287.081kJ/mol,this illustrated that the reforming reaction can proceed under the supercritical state. |
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| Keywords: | Methane reforming with CO2 Mechanism Supercritical Theoretical calculation |
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