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

Journal of Water and Environmental Nanotechnology

卷:3

Mahdi Pourafshari Chenar¹  Mehrzad Arjmandi¹  Abolfazl Arjmandi²  Majid Peyravi³  Mohsen Jahanshahi³ 

[1] Chemical Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran;

[2] Department of Chemical Engineering, Mazandaran University of Science and Technology, Mazandaran, Iran;

[3] Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology, Babol, Iran;

关键词: Adsorption;    CO2;    DFT;    H2;    MOF-5;    ZnO;   

DOI  :  10.22090/jwent.2018.01.007

来源: DOAJ

【 摘 要 】

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 for ZnO-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 ZnO-doped 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.

【 授权许可】

Unknown