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Title: High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture

Journal Article · · Journal of Physical Chemistry Letters
 [1]; ORCiD logo [2];  [3]; ORCiD logo [4]
  1. Huazhong Univ. of Science and Technology, Wuhan (China)
  2. Pusan National Univ., Busan (South Korea)
  3. Oregon State Univ., Corvallis, OR (United States)
  4. Northwestern Univ., Evanston, IL (United States)
+ Show Author Affiliations

Multivariate metal–organic frameworks (MTV-MOFs) contain multiple linker types within a single structure. Arrangements of linkers containing different functional groups confer structural diversity and surface heterogeneity and result in a combinatorial explosion in the number of possible structures. Here, we carried out high-throughput computational screening of a large number of computer-generated MTV-MOFs to assess their CO2 capture properties using grand canonical Monte Carlo simulations. The results demonstrate that functionalization enhances CO2 capture performance of MTV-MOFs when compared to their parent (unfunctionalized) counterparts, and the pore size plays a dominant role in determining the CO2 adsorption capabilities of MTV-MOFs irrespective of the combinations of the three functional groups (-F, -NH2, and -OCH3) that we explored. We also found that the functionalization of parent MOFs with small pores led to larger enhancements in CO2 uptake and CO2/N2 selectivity than functionalization in larger-pore MOFs. Free energy contour maps are presented to visually compare the influence of linker functionalization between frameworks with large and small pores.

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). Chemical Sciences, Geosciences, and Biosciences Division; National Natural Science Foundation of China (NSFC); National Research Foundation of Korea (NRF)
Grant/Contract Number:
FG02-12ER16362; SC0008688
OSTI ID:
1484018
Journal Information:
Journal of Physical Chemistry Letters, Vol. 8, Issue 24; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 63 works
Citation information provided by
Web of Science

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Cited By (5)

A de novo strategy for predictive crystal engineering to tune excitonic coupling journal May 2019
Switching in Metal–Organic Frameworks journal December 2019
Rapid room temperature conversion of hydroxy double salt to MOF-505 for CO 2 capture journal January 2019
Schalten in Metall‐organischen Gerüsten journal December 2019
A de novo strategy for predictive crystal engineering to tune excitonic coupling text January 2019

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