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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'

Authors :
Dahmani, Rahma
Grubišić, Sonja
Đorđević, Ivana
Ben Yaghlane, Saida
Boughdiri, S.
Chambaud, Gilberte
Hochlaf, Majdi
Dahmani, Rahma
Grubišić, Sonja
Đorđević, Ivana
Ben Yaghlane, Saida
Boughdiri, S.
Chambaud, Gilberte
Hochlaf, Majdi
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