催化学报

催化学报 ›› 2013, Vol. 34 ›› Issue (5): 906-910.DOI: 10.1016/S1872-2067(11)60523-8

• 研究论文 • 上一篇    下一篇

乙烷在V2O5(001)表面深度氧化反应机理的周期性密度泛函理论研究

戴国梁a, 李振华a, 王文宁a, 刘晶b, 范康年a   

  1. a 复旦大学化学系, 上海市分子催化和新材料重点实验室, 上海 200433;
    b 华中科技大学煤燃烧国家重点实验室, 湖北 武汉 430074
  • 收稿日期:2012-11-23 修回日期:2013-05-20 出版日期:2013-05-06 发布日期:2013-05-06
  • 通讯作者: 范康年
  • 基金资助:

    国家自然科学基金(20973041,21273042,21203135,51076055);煤燃烧国家重点实验室开放基金(FSKLCC1114);国家重点基础研究发展计划(973计划,2009CB623506,2011CB808505).

Periodic DFT study of the deep oxidation in the oxidative dehydrogenation of ethane over V2O5 (001)

DAI Guolianga, LI Zhenhuaa, WANG Wenninga, LIU Jingb, FAN Kangnian a   

  1. a Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433;
    b State Key Laboratory of Coal Combustion, Huazhong University of Science andTechnology, Wuhan 430074, Hubei, China
  • Received:2012-11-23 Revised:2013-05-20 Online:2013-05-06 Published:2013-05-06
  • Supported by:

    This work was supported by the National Natural Science Foundations of China (20973041, 21273042, 21203135, and 51076055), Open Fund of State Key Laboratory of Coal Combustion (FSKLCC1114), National Basic Research Program of China (973 Program, 2009CB623506 and 2011CB808505).

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摘要：

采用周期密度泛函理论研究了V2O5 (001)表面乙烷深度氧化过程.结果表明,乙醛是主要的副产物,且脱附态的乙醛能很容易被氧化成乙酸,但多数乙醛在从表面脱附前已被氧化成COx.显然,在乙烷氧化脱氢反应的最终产物COx主要来源于乙醛.

关键词: 深度氧化, 乙烷, 氧化脱氢, 周期密度泛函

Abstract:

The mechanism of the deep oxidation in ethane oxidative dehydrogenation (ODH) over V2O5 (001) was investigated by periodic DFT. In ethane ODH over V2O5 (001), acetaldehyde formation is the main side reaction. Desorbed acetaldehyde can be further easily oxidized to acetic acid. However, before they can desorb from the surface, most of the acetaldehyde species are oxidized to COx. The oxidation product COx mainly comes from the oxidation of acetaldehyde.

Key words: Deep oxidation, Ethane, Oxidative dehydrogenation, Periodic density functional