Design of Calix-Based Cages for CO2 Capture

Wu, Weihong; Tian, Ziqi; Wang, Song; Peng, Changjun; Liu, Honglai; Dai, Sheng; Jiang, De-en

doi:10.1021/acs.iecr.7b00189

Title: Design of Calix-Based Cages for CO₂ Capture

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Industrial and Engineering Chemistry Research

DOI:https://doi.org/10.1021/acs.iecr.7b00189· OSTI ID:1480086

Wu, Weihong ^[1]; Tian, Ziqi ^[2]; Wang, Song ^[2]; Peng, Changjun ^[3]; Liu, Honglai ^[3];

^[4];

^[2]

Univ. of California, Riverside, CA (United States); East China Normal Univ. (ECNU), Shanghai (China)
Univ. of California, Riverside, CA (United States)
East China Normal Univ. (ECNU), Shanghai (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1480086

Journal Information:: Industrial and Engineering Chemistry Research, Vol. 56, Issue 15; ISSN 0888-5885

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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