Site Partition: Turning One Site into Two for Adsorbing CO2

Ziqi Tian; Sheng Dai; De En Jiang

doi:10.1021/acs.jpclett.6b01141

Site Partition: Turning One Site into Two for Adsorbing CO₂

Ziqi Tian, Sheng Dai, De En Jiang

Chemical Sciences Division

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

We propose the concept of site partition to explain the role of guest molecules in increasing CO₂ uptake in metal-organic frameworks and to design new covalent porous materials for CO₂ capture. From grand canonical Monte Carlo simulations of CO₂ sorption in the recently synthesized CPM-33 MOFs, we show that guest insertion divides one open metal site into two relatively strong binding sites, hence dramatically increasing CO₂ uptake. Further, we extend the site partition concept to covalent organic frameworks with large free volume. After insertion of a designed geometry-matching guest, we show that the volumetric uptake of CO₂ doubles. Therefore, the concept of site partition can be used to engineer the pore space of nanoporous materials for higher gas uptake.

Original language	English
Pages (from-to)	2568-2572
Number of pages	5
Journal	Journal of Physical Chemistry Letters
Volume	7
Issue number	13
DOIs	https://doi.org/10.1021/acs.jpclett.6b01141
State	Published - Jul 7 2016

Funding

This work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. We thank Dr. Xianhui Bu and Dr. Pingyun Feng for very helpful discussions. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy underContract No. DE-AC02-05CH11231.

Funders	Funder number
U.S. Department of Energy
Office of Science	DE-AC02-05CH11231
Basic Energy Sciences
Chemical Sciences, Geosciences, and Biosciences Division

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Access to Document

10.1021/acs.jpclett.6b01141

Cite this

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abstract = "We propose the concept of site partition to explain the role of guest molecules in increasing CO2 uptake in metal-organic frameworks and to design new covalent porous materials for CO2 capture. From grand canonical Monte Carlo simulations of CO2 sorption in the recently synthesized CPM-33 MOFs, we show that guest insertion divides one open metal site into two relatively strong binding sites, hence dramatically increasing CO2 uptake. Further, we extend the site partition concept to covalent organic frameworks with large free volume. After insertion of a designed geometry-matching guest, we show that the volumetric uptake of CO2 doubles. Therefore, the concept of site partition can be used to engineer the pore space of nanoporous materials for higher gas uptake.",

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