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Updated: Feb 26, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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在H-ZSM-5中对单体乙醇超出GGA的无调吸附自由能量

Dipanshu Kumar1, Joachim Sauer2, Daria Ruth Galimberti1

  • 1Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.

Journal of chemical theory and computation
|February 25, 2026
PubMed
概括

在H-ZSM-5热上精确计算乙醇吸附的自由能量对于开发可持续催化剂至关重要. 这项研究引入了一种计算非波振动自由能量的新方法,改进了生物质转换的催化剂设计.

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