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Title: Design of Calix-Based Cages for CO2 Capture

Journal Article · · Industrial and Engineering Chemistry Research
 [1];  [2];  [2];  [3];  [3]; ORCiD logo [4]; ORCiD logo [2]
  1. Univ. of California, Riverside, CA (United States); East China Normal Univ. (ECNU), Shanghai (China)
  2. Univ. of California, Riverside, CA (United States)
  3. East China Normal Univ. (ECNU), Shanghai (China)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
+ Show Author Affiliations

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.

Research Organization:
Lawrence Berkeley National Laboratory (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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Water‐stable Adenine‐based MOFs with Polar Pores for Selective CO 2 Capture journal July 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
gas separation
CO2 capture
calix-based cages
binding energy
dispersioncorrected DFT