在CeO2-Supported Pd上进行CO氧化的一种线性缩放关系
Jin-Xun Liu1, Yaqiong Su1, Ivo A W Filot1
1Inorganic Materials Chemistry, Department of Chemistry and Chemical Engineering , Eindhoven University of Technology , Eindhoven , 5600 MB , Netherlands.
Journal of the American Chemical Society
|March 3, 2018
概括
了解纳米粒子催化剂是关键. 这项研究揭示了氧化物纳米颗粒对CO氧化比金属更活跃,为异质催化提供了新的建模策略.
科学领域:
- 催化剂
- 材料科学
- 计算化学
背景情况:
- 在反应过程中确定支持的纳米粒子的结构和组成是困难的.
- 异质催化依赖于在反应条件下理解纳米粒子的行为.
研究的目的:
- 使用先进的计算方法识别在 (CeO2) 上的团的稳定结构.
- 研究氧化与金属的催化活性.
- 建立支持金属纳米粒子催化剂的缩放关系.
主要方法:
- 密度函数理论 (DFT) 具有高级配置采样.
- 在吉布斯组合中进行蒙特卡洛模拟.
- 使用计算潜能图进行微动力学模拟.
主要成果:
- 在CO氧化过程中,预计氧化物纳米粒子在上稳定.
- 与金属相比,氧化的氧化活性显著提高.
- 发现了由支持的催化剂的新型缩放关系.
结论:
- 纳米颗粒的氧化状态影响CO结合和催化活性.
- 较高的氧化促进了涉及氧的CO氧化步骤.
- 这项研究为支持纳米粒子催化剂的建模提供了一个新的计算策略.
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