Study of Adsorption of H2 and CO2 on Distorted Structure of MOF-5 Framework; A Comprehensive DFT Study
Publish Year: 1396
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_JWENT-3-1_007
تاریخ نمایه سازی: 23 آبان 1397
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 states, dipole moments and adsorption geometries were investigated. The binding properties have been calculated and investigated theoretically for ZnO-doped H2BDC in terms of binding energies, band structures, Mulliken charges, and density of states (DOSs). According to obtained results, the H2BDC was strongly doped with ZnO. H2 and CO2 adsorption capacities forZnO-doped H2BDC are significantly enhanced while there are low adsorption capacities for H2BDC. According to results, at least in the organic ligand of the MOF-5, the highest and lowest adsorption of CO2 (or H2) is attributed to the T-MOF-5 and C-MOF-5 respectively. Our calculations reveal that ZnOdoped H2BDC system (T-MOF-5) has much higher adsorption energy and higher net charge transfer value than pristine H2BDC (C-MOF-5). Also by changing in structure from cubic to tetragonal, the main site for H2 and CO2 adsorption was changed.
Authors
Mehrzad Arjmandi
Chemical Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran
Majid Peyravi
Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, Iran
Mahdi Pourafshari Chenar
Chemical Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran
Mohsen Jahanshahi
Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, Iran