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

Li, Song; Chung, Yongchul G.; Simon, Cory M.; Snurr, Randall Q.

doi:10.1021/acs.jpclett.7b02700

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

Abstract

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.

Authors:

Li, Song ^[1];

^[2]; Simon, Cory M. ^[3];

^[4]

Huazhong Univ. of Science and Technology, Wuhan (China)
Pusan National Univ., Busan (South Korea)
Oregon State Univ., Corvallis, OR (United States)
Northwestern Univ., Evanston, IL (United States)

Publication Date:: Tue Dec 05 00:00:00 EST 2017

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

Sponsoring Org.:: 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)

OSTI Identifier:: 1484018

Grant/Contract Number:: FG02-12ER16362; SC0008688

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry Letters

Additional Journal Information:: Journal Volume: 8; Journal Issue: 24; Journal ID: ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Li, Song, Chung, Yongchul G., Simon, Cory M., and Snurr, Randall Q. High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.jpclett.7b02700.

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                    Li, Song, Chung, Yongchul G., Simon, Cory M., & Snurr, Randall Q. High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture.  United States.  https://doi.org/10.1021/acs.jpclett.7b02700

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                    Li, Song, Chung, Yongchul G., Simon, Cory M., and Snurr, Randall Q. Tue .  
"High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture".  United States.  https://doi.org/10.1021/acs.jpclett.7b02700.  https://www.osti.gov/servlets/purl/1484018.

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@article{osti_1484018,

  title        = {High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture},

  author       = {Li, Song and Chung, Yongchul G. and Simon, Cory M. and Snurr, Randall Q.},

  abstractNote = {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.},

  doi          = {10.1021/acs.jpclett.7b02700},

  journal      = {Journal of Physical Chemistry Letters},

  number       = 24,

  volume       = 8,

  place        = {United States},

  year         = {Tue Dec 05 00:00:00 EST 2017},

  month        = {Tue Dec 05 00:00:00 EST 2017}

}

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https://doi.org/10.1021/acs.jpclett.7b02700

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Works referencing / citing this record:

A de novo strategy for predictive crystal engineering to tune excitonic coupling
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Haldar, Ritesh; Mazel, Antoine; Krstić, Marjan
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Rapid room temperature conversion of hydroxy double salt to MOF-505 for CO ₂ capture
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Haldar, Ritesh; Mazel, Antoine; Krstić, Marjan
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Title: High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture

Abstract

Citation Formats

The Chemistry and Applications of Metal-Organic Frameworks journal, August 2013

Rational Design and Crystal Structure Determination of a 3-D Metal−Organic Jungle-Gym-like Open Framework journal, October 2004

Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand Coordination of Zinc Ions journal, July 2005

Mixed-component metal–organic frameworks (MC-MOFs): enhancing functionality through solid solution formation and surface modifications journal, January 2011

Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks journal, February 2010

Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals journal, May 2014

Mapping of Functional Groups in Metal-Organic Frameworks journal, July 2013

Assessing Chemical Heterogeneity at the Nanoscale in Mixed-Ligand Metal-Organic Frameworks with the PTIR Technique journal, February 2014

Structure Elucidation of Mixed-Linker Zeolitic Imidazolate Frameworks by Solid-State 1 H CRAMPS NMR Spectroscopy and Computational Modeling journal, June 2016

Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations journal, January 2017

Accurate Ab Initio-Based Force Field for Predictive CO 2 Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs journal, September 2012

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study journal, July 2013

Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks journal, August 2013

Introduction of Functionality, Selection of Topology, and Enhancement of Gas Adsorption in Multivariate Metal–Organic Framework-177 journal, February 2015

Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal–Organic Frameworks journal, March 2015

Linker Installation: Engineering Pore Environment with Precisely Placed Functionalities in Zirconium MOFs journal, July 2016

Programmed Pore Architectures in Modular Quaternary Metal–Organic Frameworks journal, November 2013

Structure–property relationships of porous materials for carbon dioxide separation and capture journal, January 2012

High-Throughput Screening of Metal–Organic Frameworks for CO 2 Separation journal, March 2012

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO 2 and NO x from flue gases journal, April 2014

Large-scale screening of hypothetical metal–organic frameworks journal, November 2011

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature journal, March 2014

Potential of Metal–Organic Frameworks for Separation of Xenon and Krypton journal, December 2014

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks journal, January 2012

Enhancing CO 2 adsorption and separation ability of Zr(IV)-based metal–organic frameworks through ligand functionalization under the guidance of the quantitative structure–property relationship model journal, April 2016

Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties journal, March 2009

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Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks journal, January 2012

Molecular-level Insight into Unusual Low Pressure CO 2 Affinity in Pillared Metal–Organic Frameworks journal, May 2013

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

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

The Chemistry and Applications of Metal-Organic Frameworks
journal, August 2013

Rational Design and Crystal Structure Determination of a 3-D Metal−Organic Jungle-Gym-like Open Framework
journal, October 2004

Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand Coordination of Zinc Ions
journal, July 2005

Mixed-component metal–organic frameworks (MC-MOFs): enhancing functionality through solid solution formation and surface modifications
journal, January 2011

Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks
journal, February 2010

Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals
journal, May 2014

Mapping of Functional Groups in Metal-Organic Frameworks
journal, July 2013

Assessing Chemical Heterogeneity at the Nanoscale in Mixed-Ligand Metal-Organic Frameworks with the PTIR Technique
journal, February 2014

Structure Elucidation of Mixed-Linker Zeolitic Imidazolate Frameworks by Solid-State ¹ H CRAMPS NMR Spectroscopy and Computational Modeling
journal, June 2016

Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations
journal, January 2017

Accurate Ab Initio-Based Force Field for Predictive CO ₂ Uptake Simulations in MOFs and ZIFs: Development and Applications for MTV-MOFs
journal, September 2012

Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
journal, July 2013

Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks
journal, August 2013

Introduction of Functionality, Selection of Topology, and Enhancement of Gas Adsorption in Multivariate Metal–Organic Framework-177
journal, February 2015

Sequential Linker Installation: Precise Placement of Functional Groups in Multivariate Metal–Organic Frameworks
journal, March 2015

Linker Installation: Engineering Pore Environment with Precisely Placed Functionalities in Zirconium MOFs
journal, July 2016

Programmed Pore Architectures in Modular Quaternary Metal–Organic Frameworks
journal, November 2013

Structure–property relationships of porous materials for carbon dioxide separation and capture
journal, January 2012

High-Throughput Screening of Metal–Organic Frameworks for CO ₂ Separation
journal, March 2012

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO ₂ and NO _x from flue gases
journal, April 2014

Large-scale screening of hypothetical metal–organic frameworks
journal, November 2011

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature
journal, March 2014

Potential of Metal–Organic Frameworks for Separation of Xenon and Krypton
journal, December 2014

Thermodynamic analysis of Xe/Kr selectivity in over 137 000 hypothetical metal–organic frameworks
journal, January 2012

Enhancing CO 2 adsorption and separation ability of Zr(IV)-based metal–organic frameworks through ligand functionalization under the guidance of the quantitative structure–property relationship model
journal, April 2016

Control of Pore Size and Functionality in Isoreticular Zeolitic Imidazolate Frameworks and their Carbon Dioxide Selective Capture Properties
journal, March 2009

Does functionalisation enhance CO ₂ uptake in interpenetrated MOFs? An examination of the IRMOF-9 series
journal, January 2014

Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks
journal, January 2012

Molecular-level Insight into Unusual Low Pressure CO ₂ Affinity in Pillared Metal–Organic Frameworks
journal, May 2013

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