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

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

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 ^1, , 李振华 ^2, , 王文宁 ^3, , 刘晶 ^4, , 范康年 ^5,

1.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

2.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

3.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

4.华中科技大学煤燃烧国家重点实验室,湖北武汉430074

5.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

基金项目: the National Natural Science Foundations of China(20973041,21273042,21203135,and 51076055) 国家自然科学基金(20973041,21273042,21203135,51076055) Open Fund of State Key Laboratory of Coal Combustion(FSKLCC1114) 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) National Basic Research Program of China(973 Program,2009CB623506 and 2011CB808505)

关键词：深度氧化 , 乙烷 , 氧化脱氢 , 周期密度泛函

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

DAI Guoliang ^1, , LI Zhenhua ^2, , WANG Wenning ^3, , LIU Jing ^4, , FAN Kangnian ^5,

1.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

2.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

3.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

4.华中科技大学煤燃烧国家重点实验室,湖北武汉430074

5.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

Keywords： Deep oxidation , Ethane , Oxidative dehydrogenation , Periodic density functional

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.

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