| 龙威，周昕，罗虹，邓昌爱.镍基催化上甲烷部分氧化反应机理的量化计算[J].南华大学学报(自然科学版),2013,27(1):78~82.[LONG Wei，ZHOU Xin，LUO Hong，DENG Chang ai.Theoretical Investigation of the Partial Oxidation Reactions Mechanism of Methane over Nickel[J].Journal of University of South China(Science and Technology),2013,27(1):78~82.] |
| 镍基催化上甲烷部分氧化反应机理的量化计算 |
| Theoretical Investigation of the Partial Oxidation Reactions Mechanism of Methane over Nickel |
| 投稿时间：2012-09-27 |
| DOI： |
| 中文关键词: 甲烷部分氧化 反应机理 量子化学 密度泛函 |
| 英文关键词:the partical oxidation reaction of mechane reaction mechanism quantum chemistry density fuctional theory |
| 基金项目: |
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| 摘要点击次数: 1058 |
| 全文下载次数: 1968 |
| 中文摘要: |
| 采用密度泛函(DFT)及二级微扰(MP2)方法，结合混合基组对镍基催化上甲烷部分氧化反应机理进行了研究.计算结果表明，甲烷部分氧化的反应包含六步，其中有两步是副反应，各步的热焓分别为：212.46、-413.46、-69.65、135.28、-9469、-42.25 kJ/mol.第一步甲烷的逐步脱氢是强吸热的，第五步为生成CO的关键反应且较容易发生，其活化能仅为44.59 kJ/mol. |
| 英文摘要: |
| The mechanism of the partical oxidation reactions mechanism of methane based on nickel was investigated by DFT and MP2 methods with mixed basis set.The research showed that on Ni based catalysts，there were six steps involved in the reaction system and two steps were side reaction.The heats of reaction of the six steps were：212.46，-413.46，-69.65，135.28，-94.69，-42.25 kJ/mol.The first step of methanes releasing hydrogen atom were endothermic.The fifth critical of coloradb generation step was easy to take place，and its activation energy was only 44.59 kJ/mol. |
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