Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1

Yang, DongChheda, SaumilLyu, YinghuiLi, ZiangXiao, YuSiepmann, J IljaGagliardi, LauraGates, Bruce C2022-06-132022-06-132022-06-13https://hdl.handle.net/11299/228020The DFT-optimized structures are reported in the XYZ format. The structures optimized using two different functionals, PBE-D3 and M06-L, are presented.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.CC0 1.0 UniversalMethanol DehydrationMetal-organic frameworksReaction mechanismDensity functional theory (DFT)Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1Datasethttps://doi.org/10.13020/b2hz-1r27