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

Mehrzad Arjmandi; Majid Peyravi; Mahdi Pourafshari Chenar; Mohsen Jahanshahi; Abolfazl Arjmandi

Volume 3, Issue 1 , January 2018, , Pages 70-80

https://doi.org/10.22090/jwent.2018.01.007

Abstract
  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 ...  Read More