First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
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DOI：
10.1039/c2cy20261a
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发表时间：
2012-01-01
影响因子：
5
通讯作者：
Reuter, Karsten
中科院分区：
文献类型：
--
作者：
Sabbe, Maarten K.;Reyniers, Marie-Francoise;Reuter, Karsten
电子结构计算已成为现代多相催化研究的重要组成部分，尽管其在化学反应工程中的应用在很大程度上仍局限于学术界。这一观点旨在鼓励在工业环境中明智地使用第一原则动力学模型，其基础是对当今最佳做法的批判性讨论，找出现有差距，并确定需要进一步取得进展的领域。
Electronic structure calculations have emerged as a key contributor in modern heterogeneous catalysis research, though their application in chemical reaction engineering remains largely limited to academia. This perspective aims at encouraging the judicious use of first-principles kinetic models in industrial settings based on a critical discussion of present-day best practices, identifying existing gaps, and defining where further progress is needed.