Study of Adsorption of H 2 and CO 2 on Distorted Structure of MOF-5 Framework, A Comprehensive DFT Study

Journal of Water and Environmental Nanotechnology

ARTICLE

Arjmandi, Mehrzad¹  Peyravi, Majid²  Pourafshari Chenar, Mahdi¹  Jahanshahi, Mohsen²  Arjmandi, Abolfazl³ 

[1] Chemical Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad;Nanotechnology Research Institute, Faculty of Chemical Engineering, Babol Noshirvani University of Technology;Department of Chemical Engineering, Mazandaran University of Science and Technology

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

DOI  :  10.22090/jwent.2018.01.007

学科分类：数学（综合）

来源: Iranian Environmental Mutagen Society

【 摘 要 】

To investigate the adsorption property of H2 and CO2 on the organic ligand of C-MOF-5 (H2 BDC) and T-MOF-5 (ZnO-doped H2 BDC (ZnO-H2 BDC)), Density functional theory (DFT) method was performed. First, the adsorption of ZnO on H2 BDC 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 H2 BDC in terms of binding energies, band structures, Mulliken charges, and density of states (DOSs). According to obtained results, the H2 BDC was strongly doped with ZnO. H2 and CO2 adsorption capacities for ZnO-doped H2 BDC are significantly enhanced while there are low adsorption capacities for H2 BDC. 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 H2 BDC system (T-MOF-5) has much higher adsorption energy and higher net charge transfer value than pristine H2 BDC (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】

CC BY