CO2 Capture Using the SIFSIX-2-Cu-i Metal-Organic Framework: A Computational Approach

被引:17
|
作者
Skarmoutsos, Ioannis [1 ]
Belmabkhout, Youssef [2 ]
Adil, Karim [2 ]
Eddaoudi, Mohamed [2 ]
Maurin, Guillaume [1 ]
机构
[1] Univ Montpellier, CNRS, UMR 5253, Inst Charles Gerhardt Montpellier, Pl E Bataillon, F-34095 Montpellier, France
[2] KAUST, Div Phys Sci & Engn, Adv Membranes & Porous Mat Ctr, POB 4700, Thuwal 239556900, Saudi Arabia
关键词
ELASTIC NEUTRON-SCATTERING; MOLECULAR-DYNAMICS SIMULATION; SINGLE-FILE DIFFUSION; CHAIN N-ALKANES; CARBON-DIOXIDE; FORCE-FIELD; TRANSPORT DIFFUSIVITY; LIGHT-HYDROCARBONS; FAUJASITE SYSTEMS; CO2/CH4; MIXTURES;
D O I
10.1021/acs.jpcc.7b08964
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The adsorption of carbon dioxide and its separation from mixtures with methane using the recently synthesized SIFSIX-2-Cu-i metal-organic framework has been systematically studied by employing a variety of molecular simulation techniques. Quantum density functional theory calculations have been combined with force-field based Monte Carlo and molecular dynamics simulations in order to provide a deeper insight on the molecular-scale processes controlling the thermodynamic and dynamic adsorption selectivity of carbon dioxide over methane, giving particular emphasis to the mechanisms underlying the diffusion of the confined molecules in this hybrid porous material. The diffusion process was revealed to be mainly controlled by both (i) the residence dynamics around some specific interaction sites of the fluorinated metal-organic framework and (ii) the dynamics related to the process where faster molecules overtake slower ones in the narrow one-dimensional channel of SIFSIX-2-Cu-i. We further unveiled a 1 dimensional diffusion behavior of both carbon dioxide and methane confined in this small pore MOF where single file diffusion is not observed.
引用
收藏
页码:27462 / 27472
页数:11
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