Study of Adsorption of H2 and CO2 on Distorted Structure of MOF-5 Framework; A Comprehensive DFT Study

Study of Adsorption of H2 and CO2 on Distorted Structure of MOF-5 Framework; A Comprehensive DFT Study

To investigate the adsorption property of H2 and CO2 on the organic ligand of C-MOF-5 (H2BDC) and T-MOF-5 (ZnO-doped H2BDC (ZnO-H2BDC)), Density functional theory (DFT) method was performed. First, the adsorption of ZnO on H2BDC resulted in examining binding energies, the charge transfer, density of...

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Bibliographic Details
Main Authors: Mehrzad Arjmandi, Majid Peyravi, Mahdi Pourafshari Chenar, Mohsen Jahanshahi, Abolfazl Arjmandi
Format: Article
Language:English
Published: Iranian Environmental Mutagen Society 2018-01-01
Series:Journal of Water and Environmental Nanotechnology
Subjects:
Adsorption
CO2
DFT
H2
MOF-5
ZnO
Online Access:http://www.jwent.net/article_30952_32214ecd9f43a7274e6f65e7a63a9af6.pdf

Internet

http://www.jwent.net/article_30952_32214ecd9f43a7274e6f65e7a63a9af6.pdf

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