Design of Calix-Based Cages for CO2 Capture

Weihong Wu; Ziqi Tian; Song Wang; Changjun Peng; Honglai Liu; Sheng Dai; De En Jiang

doi:10.1021/acs.iecr.7b00189

Design of Calix-Based Cages for CO₂ Capture

Weihong Wu
, Ziqi Tian
, Song Wang
, Changjun Peng
, Honglai Liu
, Sheng Dai
, De En Jiang

Nanomaterials Chemistry Group

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

8 Scopus citations

Abstract

Cage compounds offer a unique opportunity to capture CO₂, but a perfect design has been elusive. Herein, we computationally designed cage compounds by using linkers to connect two calix[4]pyrrole units together into a cage for capturing CO₂. Quantum mechanical calculations based on dispersion-corrected density functional theory show that the -(CH₂)_n- linker has an optimal length at n = 5 where the N-H groups from the pyrrole molecules form four H⋯O interactions with the two terminal O atoms of CO₂. The cationic and zwitterionic cages can also achieve high CO₂ affinity and CO₂/N₂ selectivity in the cage cavity compared with previously synthesized cages. Based on the computed potential energy curves of gas entering the cage, we conclude that all the cages are easily accessible by CO₂. This work shows that the calix-based cages have great potential for selective CO₂ capture. (Figure Presented).

Original language	English
Pages (from-to)	4502-4507
Number of pages	6
Journal	Industrial and Engineering Chemistry Research
Volume	56
Issue number	15
DOIs	https://doi.org/10.1021/acs.iecr.7b00189
State	Published - Apr 19 2017

Funding

This work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. 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 under Contract No. DE-AC02-05CH11231. W.W. was supported by a scholarship from the China Scholar Council.

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10.1021/acs.iecr.7b00189

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title = "Design of Calix-Based Cages for CO2 Capture",

abstract = "Cage compounds offer a unique opportunity to capture CO2, but a perfect design has been elusive. Herein, we computationally designed cage compounds by using linkers to connect two calix[4]pyrrole units together into a cage for capturing CO2. Quantum mechanical calculations based on dispersion-corrected density functional theory show that the -(CH2)n- linker has an optimal length at n = 5 where the N-H groups from the pyrrole molecules form four H⋯O interactions with the two terminal O atoms of CO2. The cationic and zwitterionic cages can also achieve high CO2 affinity and CO2/N2 selectivity in the cage cavity compared with previously synthesized cages. Based on the computed potential energy curves of gas entering the cage, we conclude that all the cages are easily accessible by CO2. This work shows that the calix-based cages have great potential for selective CO2 capture. (Figure Presented).",

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AU - Dai, Sheng

AU - Jiang, De En

PY - 2017/4/19

Y1 - 2017/4/19

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AB - Cage compounds offer a unique opportunity to capture CO2, but a perfect design has been elusive. Herein, we computationally designed cage compounds by using linkers to connect two calix[4]pyrrole units together into a cage for capturing CO2. Quantum mechanical calculations based on dispersion-corrected density functional theory show that the -(CH2)n- linker has an optimal length at n = 5 where the N-H groups from the pyrrole molecules form four H⋯O interactions with the two terminal O atoms of CO2. The cationic and zwitterionic cages can also achieve high CO2 affinity and CO2/N2 selectivity in the cage cavity compared with previously synthesized cages. Based on the computed potential energy curves of gas entering the cage, we conclude that all the cages are easily accessible by CO2. This work shows that the calix-based cages have great potential for selective CO2 capture. (Figure Presented).

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Design of Calix-Based Cages for CO₂ Capture

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