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Supporting material for: 'In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption'
Supporting material for: 'In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption'
- Source :
- Journal of Chemical Physics
- Publication Year :
- 2021
-
Abstract
- Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.
Details
- Database :
- OAIster
- Journal :
- Journal of Chemical Physics
- Notes :
- Journal of Chemical Physics, English
- Publication Type :
- Electronic Resource
- Accession number :
- edsoai.on1362960766
- Document Type :
- Electronic Resource