氧化物催化中的支持效应:甲醇氧化对瓦纳迪亚/谢里亚的作用
Thomas Kropp1, Joachim Paier, Joachim Sauer
1Institut für Chemie, Humboldt-Universität zu Berlin , Unter den Linden 6, 10099 Berlin, Germany.
Journal of the American Chemical Society
|October 3, 2014
概括
在VO2/CeO2上甲醇脱 (111) 涉及到外热吸附和氧化还原过程. 氧化氧化物是什么?
科学领域:
- 表面科学是一门科学.
- 催化剂是一种催化剂.
- 计算化学是一种计算化学.
背景情况:
- 在Ceria上的Vanadia物种是关键的催化剂.
- 了解甲醇脱是化学合成的关键.
研究的目的:
- 研究VO2/CeO2上的甲醇吸附和甲脱 (111).
- 阐明反应途径和的作用.
主要方法:
- 密度函数理论 (DFT) 使用 PBE+U,HSE 和 B3LYP 函数.
- 经分散校正的计算 (例如,HSE+D).
主要成果:
- 高度外热的甲醇吸附 (1.8-1.9 eV).
- 两个甲脱附路径与氧化还原障碍 (1.0和1.4 eV).
- 计算的脱吸温度与实验观察结果一致.
结论:
- 菌直接参与氧化还原过程,容纳电子.
- 两个不同的途径显示了甲醇,和之间的合作.
- DFT准确地模拟了支持氧化物上的催化过程.
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