Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202 | Zendy

Ankit Agrawal | Zendy; Mayank Agrawal | Zendy; Donguk Suh | Zendy; Shubo Fei | Zendy; Amer Alizadeh | Zendy; YunSheng Ma | Zendy; Ryotaro Matsuda | Zendy; WeiLun Hsu | Zendy; Hirofumi Daiguji | Zendy

Open Access

Augmenting the Carbon Dioxide Uptake and Selectivity of Metal–Organic Frameworks by Metal Substitution: Molecular Simulations of LMOF-202

Author(s) -

Ankit Agrawal,

Mayank Agrawal,

Donguk Suh,

Shubo Fei,

Amer Alizadeh,

YunSheng Ma,

Ryotaro Matsuda,

WeiLun Hsu,

Hirofumi Daiguji

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c01267

Subject(s) - selectivity , adsorption , metal organic framework , flue gas , metal , bar (unit) , carbon dioxide , materials science , porous medium , inorganic chemistry , metal ions in aqueous solution , chemistry , chemical engineering , porosity , organic chemistry , physics , catalysis , meteorology , engineering

Metal organic frameworks (MOFs) are promising porous materials for the adsorption of CO 2. Here, we report the study of a luminescent MOF (LMOF), called LMOF-202. We have employed Grand Canonical Monte Carlo (GCMC) simulations to understand and explain the adsorption phenomena inside LMOF-202, and based on the phenomena happening at the molecular level, we have varied the metal ions in LMOF-202 to increase the CO 2 affinity and selectivity of the material. We show that the CO 2 adsorption capacity and selectivity can be increased by approximately 1.5 times at 1 bar and 298 K by changing the metal ion from Zn to Ba. We also report the feasibility of using this material to capture CO 2 from flue gas under realistic conditions (1 bar and 298 K). This work shows that LMOF-202 merits further consideration as a carbon capture adsorbent.

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