研究论文

Microkinetic modeling with machine learning predicted binding energies of reaction intermediates of ethanol steam reforming: The limitations

Wei Xu, Bo Yang

ShanghaiTech University

来源Molecular Catalysis

年份2023

DOI10.1016/j.mcat.2023.112940

原文https://doi.org/10.1016/j.mcat.2023.112940

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学术脉络

学科主题

材料 / 化学

Catalysts for Methane Reforming

Machine Learning in Materials Science · Catalytic Processes in Materials Science

参考文献 47

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994

被引 92,986

Performance of Rh/Al2O3 catalyst in the steam reforming of ethanol: H2 production for MCFC

Stefano Cavallaro, V. Chiodo, Salvatore Freni · Applied Catalysis A General · 2003

被引 256

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, Jürgen Furthmüller · Computational Materials Science · 1996

被引 76,314

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引用本文 5

The design and optimization of heterogeneous catalysts using computational methods

Shambhawi Shambhawi, Ojus Mohan, Tej Salil Choksi · Catalysis Science & Technology · 2023

被引 61

Uncertainty quantification and propagation in atomistic machine learning

Jin Dai, Santosh Adhikari, Mingjian Wen · Reviews in Chemical Engineering · 2024

被引 28

Recent Advances in the Catalysts for Hydrogen Production via Ethanol Steam Reforming

Mingyu Shao, Xueqian Bi, Zhe Song · ChemCatChem · 2025

被引 27

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