Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling

[Image: see text] Microkinetic modeling based on density functional theory (DFT) energies plays an essential role in heterogeneous catalysis because it reveals the fundamental chemistry for catalytic reactions and bridges the microscopic understanding from theoretical calculations and experimental o...

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Detalles Bibliográficos
Autores principales: Xie, Wenbo, Xu, Jiayan, Chen, Jianfu, Wang, Haifeng, Hu, P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9069691/
https://www.ncbi.nlm.nih.gov/pubmed/35442027
http://dx.doi.org/10.1021/acs.accounts.2c00058

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9069691/
https://www.ncbi.nlm.nih.gov/pubmed/35442027
http://dx.doi.org/10.1021/acs.accounts.2c00058

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