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First-Principles Microkinetic Models for Crowded Surfaces
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DOI：10.1002/cctc.202500311.png)
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摘要
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催化反应，例如加氢反应，通常发生在拥挤的表面上。基于第一性原理的微观动力学模型通常基于低覆盖度的DFT计算，因此无法捕捉高覆盖度对反应能量和反应动力学的影响，导致转化频率较低且选择性不正确。我们讨论了几种将实际表面覆盖度纳入第一性原理微观动力学模型的方法。
Keyword:
High-coverage models
Kinetic Monte Carlo
Lateral interactions
Microkinetic modelling
期刊
IF:
3.9
论文数:
9.6K
被引数:
2.5W
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