Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1
2022-06-13
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2022-03-31
2022-03-31
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Title
Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1
Published Date
2022-06-13
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University of Chicago Department of Chemistry
University of Chicago Pritzker School of Molecular Engineering
University of Chicago Chicago Center for Theoretical Chemistry
University of Minnesota Department of Chemical Engineering and Materials Science
University of Minnesota Department of Chemistry
University of Minnesota Chemical Theory Center
University of Chicago Pritzker School of Molecular Engineering
University of Chicago Chicago Center for Theoretical Chemistry
University of Minnesota Department of Chemical Engineering and Materials Science
University of Minnesota Department of Chemistry
University of Minnesota Chemical Theory Center
Author Contact
Gaglairdi, Laura
lgagliardi@uchicago.edu
lgagliardi@uchicago.edu
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Simulation Data
Simulation Data
Abstract
This repository contains the XYZ files of the structures optimized using density functional theory for the investigation of methanol dehydration mechanism catalyzed by metal-organic framework CAU-1.
Description
The DFT-optimized structures are reported in the XYZ format. The structures optimized using two different functionals, PBE-D3 and M06-L, are presented.
Referenced by
Yang, D., Chheda, S., Lyu, Y., Li, Z., Xiao, Y., Siepmann, J., . . . Gates, B. (2022). Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes Assisted by Linker Amine Groups of the Metal–Organic Framework CAU‑1. ACS Catalysis, 12(20), 12845-12859.
https://pubs.acs.org/doi/abs/10.1021/acscatal.2c01746
https://pubs.acs.org/doi/abs/10.1021/acscatal.2c01746
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This work was supported as part of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award DE-SC0012702
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Suggested citation
Yang, Dong; Chheda, Saumil; Lyu, Yinghui; Li, Ziang; Xiao, Yu; Siepmann, J Ilja; Gagliardi, Laura; Gates, Bruce C. (2022). Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1. Retrieved from the University Digital Conservancy, https://doi.org/10.13020/b2hz-1r27.
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