This README file was generated on 06/18/2022 by Saumil Chheda ------------------- GENERAL INFORMATION ------------------- Recommended citation for the data: 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 Data Repository for the University of Minnesota, https://doi.org/10.13020/b2hz-1r27. 1. Title of Dataset: Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1 2. Author Information Principal Investigator Contact Information Name: Laura Gagliardi Email: lgagliardi@uchicago.edu ORCID: 0000-0001-5227-1396 Associate or Co-investigator Contact Information Name: Saumil Chheda Institution: University of Minnesota Email: chhed008@umn.edu ORCID: 0000-0002-0989-5707 Associate or Co-investigator Contact Information Name: Dong Yang Institution: Nanjing Tech University Email: dyang@njtech.edu.cn ORCID: 0000-0002-3109-0964 Associate or Co-investigator Contact Information Name: Yinghui Liu Institution: Nanjing Tech University Associate or Co-investigator Contact Information Name: Ziang Li Institution: Nanjing Tech University Associate or Co-investigator Contact Information Name: Yu Xiao Institution: Nanjing Tech University Associate or Co-investigator Contact Information Name: J. Ilja Siepmann Institution: University of Minnesota Associate or Co-investigator Contact Information Name: Bruce Gates Institution: University of California, Davis Email: bcgates@ucdavis.edu ORCID: 0000-0002-9492-0056 3. Date of data collection: 20210101 to 20220331 4. Geographic location of data collection (where was data collected?): Minnesota Supercomputing Institute, University of Minnesota 5. Information about funding sources that supported the collection of the data: Sponsorship: 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 -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal 2. Links to publications that cite or use the data: To be assigned 3. Links to other publicly accessible locations of the data: - 4. Links/relationships to ancillary data sets: - 5. Was data derived from another source? No If yes, list source(s): - --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: DFToptimized_XYZ files_methanoldehydration.zip Short description: XYZ files of the structures optimized using density functional theory for the investigation of methanol dehydration mechanism catalyzed by metal-organic framework CAU-1. 2. Relationship between files: None 3. Additional related data collected that was not included in the current data package: None 4. Are there multiple versions of the dataset? No If yes, list versions: Name of file that was updated: i. Why was the file updated? ii. When was the file updated? Name of file that was updated: i. Why was the file updated? ii. When was the file updated? -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: Density functional theory (DFT) calculations were performed on cluster models of the metal-organic framework CAU-1 in the Gaussian 16 software. The Perdew-Burke-Ernzerhof functional along with Grimme's dispersion D3-correction was used to perform the DFT calculations. The structures were also optimized using the M06-L density functional. 2. Methods for processing the data: XYZ coordinated of the DFT-optimized structures were obtained from the simulation package 3. Instrument- or software-specific information needed to interpret the data: XYZ coordinates of the structures can be visualized in chemistry-based softwares such as Vesta, Avogadro, Jmol, GaussView, etc. 4. Standards and calibration information, if appropriate: - 5. Environmental/experimental conditions: - 6. Describe any quality-assurance procedures performed on the data: - 7. People involved with sample collection, processing, analysis and/or submission: ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: PBE-D3 ----------------------------------------- 1. Functional: Perdew-Burke-Ernzerhof functional along with Grimme's dispersion D3-correction 2. Basis sets: def2SVP basis sets for O, N, C, and H atoms and the def2TZVP basis set for Al atoms 3. Type of models used: Cluster models repressing the Al8O12 node and the connected BDC-NH2 linkers were used to compute the IR spectra for the different node sites. These cluster models were further truncated by replacing 8 BDC-NH2 linkers with formate groups while studying the reaction mechanism to lower the computational cost of the calculations. ----------------------------------------- DATA-SPECIFIC INFORMATION FOR: M06-L ----------------------------------------- 1. Functional: Minnesota's MO6-L 2. Basis sets: def2SVP basis sets for O, N, C, and H atoms and the def2TZVP basis set for Al atoms 3. Type of models used: Cluster models repressing the Al8O12 node and the connected BDC-NH2 linkers were used to compute the IR spectra for the different node sites. These cluster models were further truncated by replacing 8 BDC-NH2 linkers with formate groups while studying the reaction mechanism to lower the computational cost of the calculations.