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Title: Kinetics and Mechanisms of ZnO to ZIF‐8 Transformations in Supercritical CO 2 Revealed by In Situ X‐ray Diffraction

Abstract

Abstract ZIF‐8 was synthesized in supercritical carbon dioxide (scCO 2 ). In situ powder X‐ray diffraction, ex situ microscopy, and simulations provide an encompassing view of the formation of ZIF‐8 and intermediary ZnO@ZIF‐8 composites in this nontraditional solvent. Time‐resolved imaging exposed divergent physicochemical reaction pathways from previous studies of the growth of anisotropic ZIF‐8 core@shell structures in traditional solvents. Synthetically relevant physiochemical properties of scCO 2 were integrated into classical nucleation theory, relating interfacial forces, calculated through DFTB+ based molecular dynamics (MD), with 3D nucleation outcomes. The kinetics of crystallization were examined and displayed a characteristic signature of time‐ and temperature‐dependent mechanisms over the extent of the reaction. Lastly, it is shown that subtle factors, such as the extent of reaction and the size/shape of sacrificial templates can tailor ZIF‐8 composition and size, eliciting control over hierarchical porosity in a nonconventional green solvent.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4];  [5]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Physical and Computational Science Directorate Pacific Northwest National Laboratory (PNNL) Richland Washington 99352 USA
  2. Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory (PNNL) Richland Washington 99352 USA
  3. Physical and Computational Science Directorate Pacific Northwest National Laboratory (PNNL) Richland Washington 99352 USA, Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory (PNNL) Richland Washington 99352 USA
  4. Energy and Environment Directorate Pacific Northwest National Laboratory (PNNL) Richland Washington 99352 USA
  5. Key Laboratory of Eco-Chemical Engineering College of Chemistry and Molecular Engineering Qingdao University of Science and Technology Qingdao 266042 P. R. China
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1617543
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
ChemSusChem
Additional Journal Information:
Journal Name: ChemSusChem Journal Volume: 13 Journal Issue: 10; Journal ID: ISSN 1864-5631
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Sinnwell, Michael A., Miller, Quin R. S., Liu, Lili, Tao, Jinhui, Bowden, Mark E., Kovarik, Libor, Barpaga, Dushyant, Han, Yi, Kishan Motkuri, Radha, Sushko, Maria L., Schaef, Herbert T., and Thallapally, Praveen K. Kinetics and Mechanisms of ZnO to ZIF‐8 Transformations in Supercritical CO 2 Revealed by In Situ X‐ray Diffraction. Germany: N. p., 2020. Web. doi:10.1002/cssc.202000434.
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Sinnwell, Michael A., Miller, Quin R. S., Liu, Lili, Tao, Jinhui, Bowden, Mark E., Kovarik, Libor, Barpaga, Dushyant, Han, Yi, Kishan Motkuri, Radha, Sushko, Maria L., Schaef, Herbert T., & Thallapally, Praveen K. Kinetics and Mechanisms of ZnO to ZIF‐8 Transformations in Supercritical CO 2 Revealed by In Situ X‐ray Diffraction. Germany. https://doi.org/10.1002/cssc.202000434
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Sinnwell, Michael A., Miller, Quin R. S., Liu, Lili, Tao, Jinhui, Bowden, Mark E., Kovarik, Libor, Barpaga, Dushyant, Han, Yi, Kishan Motkuri, Radha, Sushko, Maria L., Schaef, Herbert T., and Thallapally, Praveen K. Thu . "Kinetics and Mechanisms of ZnO to ZIF‐8 Transformations in Supercritical CO 2 Revealed by In Situ X‐ray Diffraction". Germany. https://doi.org/10.1002/cssc.202000434.
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@article{osti_1617543,
title = {Kinetics and Mechanisms of ZnO to ZIF‐8 Transformations in Supercritical CO 2 Revealed by In Situ X‐ray Diffraction},
author = {Sinnwell, Michael A. and Miller, Quin R. S. and Liu, Lili and Tao, Jinhui and Bowden, Mark E. and Kovarik, Libor and Barpaga, Dushyant and Han, Yi and Kishan Motkuri, Radha and Sushko, Maria L. and Schaef, Herbert T. and Thallapally, Praveen K.},
abstractNote = {Abstract ZIF‐8 was synthesized in supercritical carbon dioxide (scCO 2 ). In situ powder X‐ray diffraction, ex situ microscopy, and simulations provide an encompassing view of the formation of ZIF‐8 and intermediary ZnO@ZIF‐8 composites in this nontraditional solvent. Time‐resolved imaging exposed divergent physicochemical reaction pathways from previous studies of the growth of anisotropic ZIF‐8 core@shell structures in traditional solvents. Synthetically relevant physiochemical properties of scCO 2 were integrated into classical nucleation theory, relating interfacial forces, calculated through DFTB+ based molecular dynamics (MD), with 3D nucleation outcomes. The kinetics of crystallization were examined and displayed a characteristic signature of time‐ and temperature‐dependent mechanisms over the extent of the reaction. Lastly, it is shown that subtle factors, such as the extent of reaction and the size/shape of sacrificial templates can tailor ZIF‐8 composition and size, eliciting control over hierarchical porosity in a nonconventional green solvent.},
doi = {10.1002/cssc.202000434},
journal = {ChemSusChem},
number = 10,
volume = 13,
place = {Germany},
year = {Thu May 07 00:00:00 EDT 2020},
month = {Thu May 07 00:00:00 EDT 2020}
}
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https://doi.org/10.1002/cssc.202000434
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Works referenced in this record:

In Situ Studies of the Sol−Gel Synthesis of Materials
journal, November 1997

  • Cheetham, Anthony K.; Mellot, Caroline F.
  • Chemistry of Materials, Vol. 9, Issue 11
  • DOI: 10.1021/cm970497k

Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
journal, May 2011

  • Hallett, Jason P.; Welton, Tom
  • Chemical Reviews, Vol. 111, Issue 5
  • DOI: 10.1021/cr1003248

An explanation to the anomalous avrami exponent
journal, April 1996

Nanocrystal and Nanowire Synthesis and Dispersibility in Supercritical Fluids
journal, July 2004

  • Shah, Parag S.; Hanrath, Tobias; Johnston, Keith P.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 28
  • DOI: 10.1021/jp049827w

Exploring a novel preparation method of 1D metal organic frameworks based on supercritical CO 2
journal, January 2015

  • López-Periago, A.; Vallcorba, O.; Frontera, C.
  • Dalton Transactions, Vol. 44, Issue 16
  • DOI: 10.1039/C5DT00521C

In Situ, Time-Resolved, and Mechanistic Studies of Metal–Organic Framework Nucleation and Growth
journal, February 2018

Assembling Metal-Organic Frameworks in Ionic Liquids and Supercritical CO 2
journal, May 2016

  • Zhang, Bingxing; Zhang, Jianling; Han, Buxing
  • Chemistry - An Asian Journal, Vol. 11, Issue 19
  • DOI: 10.1002/asia.201600323

Zeolitic Imidazolate Framework Coated ZnO Nanorods as Molecular Sieving to Improve Selectivity of Formaldehyde Gas Sensor
journal, December 2015

Porous Materials and Supercritical Fluids
journal, July 2003

Crystallisation of solvothermally synthesised ZIF-8 investigated at the bulk, single crystal and surface level
journal, January 2013

  • Moh, Pak Y.; Brenda, Magdalena; Anderson, Michael W.
  • CrystEngComm, Vol. 15, Issue 45
  • DOI: 10.1039/c3ce40943k

Time-Resolved In Situ Diffraction Study of the Solvothermal Crystallization of Some Prototypical Metal-Organic Frameworks
journal, December 2009

  • Millange, Franck; Medina, Manuela I.; Guillou, Nathalie
  • Angewandte Chemie International Edition, Vol. 49, Issue 4
  • DOI: 10.1002/anie.200905627

Green chemistry oriented organic synthesis in water
journal, January 2012

  • Simon, Marc-Olivier; Li, Chao-Jun
  • Chem. Soc. Rev., Vol. 41, Issue 4
  • DOI: 10.1039/C1CS15222J

Green chemistry: Reversible nonpolar-to-polar solvent
journal, August 2005

  • Jessop, Philip G.; Heldebrant, David J.; Li, Xiaowang
  • Nature, Vol. 436, Issue 7054, p. 1102-1102
  • DOI: 10.1038/4361102a

A New Equation of State for Carbon Dioxide Covering the Fluid Region from the Triple‐Point Temperature to 1100 K at Pressures up to 800 MPa
journal, November 1996

  • Span, Roland; Wagner, Wolfgang
  • Journal of Physical and Chemical Reference Data, Vol. 25, Issue 6
  • DOI: 10.1063/1.555991

Gas-induced transformation and expansion of a non-porous organic solid
journal, January 2008

  • Thallapally, Praveen K.; Peter McGrail, B.; Dalgarno, Scott J.
  • Nature Materials, Vol. 7, Issue 2
  • DOI: 10.1038/nmat2097

Metal-Organic Framework Nanospheres with Well-Ordered Mesopores Synthesized in an Ionic Liquid/CO2/Surfactant System
journal, December 2010

Unit-cell refinement from powder diffraction scans
journal, December 1981

Solid-State Kinetic Models:  Basics and Mathematical Fundamentals
journal, September 2006

  • Khawam, Ammar; Flanagan, Douglas R.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 35
  • DOI: 10.1021/jp062746a

Diffusion controlled grain growth in primary crystallization: Avrami exponents revisited
journal, May 1998

Carbon Dioxide Sensitivity of Zeolitic Imidazolate Frameworks
journal, May 2014

Phänomenologische Theorie der Kristallabscheidung an Oberflächen. I
journal, January 1958

X-ray radiation-induced amorphization of metal–organic frameworks
journal, January 2019

  • Widmer, Remo N.; Lampronti, Giulio I.; Casati, Nicola
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 23
  • DOI: 10.1039/C9CP01463B

Kinetics of transformation on ZIF-67 crystals
journal, May 2015

Applications of supercritical carbon dioxide in materials processing and synthesis
journal, January 2014

  • Zhang, Xiaoxue; Heinonen, Saara; Levänen, Erkki
  • RSC Adv., Vol. 4, Issue 105
  • DOI: 10.1039/C4RA10662H

Exceptional chemical and thermal stability of zeolitic imidazolate frameworks
journal, June 2006

  • Park, K. S.; Ni, Z.; Cote, A. P.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191
  • DOI: 10.1073/pnas.0602439103

Semiconductor@Metal–Organic Framework Core–Shell Heterostructures: A Case of ZnO@ZIF-8 Nanorods with Selective Photoelectrochemical Response
journal, January 2013

  • Zhan, Wen-wen; Kuang, Qin; Zhou, Jian-zhang
  • Journal of the American Chemical Society, Vol. 135, Issue 5
  • DOI: 10.1021/ja311085e

Quantitative Review of Olivine Carbonation Kinetics: Reactivity Trends, Mechanistic Insights, and Research Frontiers
journal, July 2019

  • Miller, Quin R. S.; Schaef, H. Todd; Kaszuba, John P.
  • Environmental Science & Technology Letters, Vol. 6, Issue 8
  • DOI: 10.1021/acs.estlett.9b00301

In situ XRD study of Ca2+ saturated montmorillonite (STX-1) exposed to anhydrous and wet supercritical carbon dioxide
journal, January 2012

Gas-Expanded Liquids
journal, June 2007

  • Jessop, Philip G.; Subramaniam, Bala
  • Chemical Reviews, Vol. 107, Issue 6
  • DOI: 10.1021/cr040199o

Binary supercritical CO 2 solvent mixtures for the synthesis of 3D metal-organic frameworks
journal, November 2016

Time-Resolved In Situ Diffraction Study of the Solvothermal Crystallization of Some Prototypical Metal-Organic Frameworks
journal, December 2009

  • Millange, Franck; Medina, Manuela I.; Guillou, Nathalie
  • Angewandte Chemie, Vol. 122, Issue 4
  • DOI: 10.1002/ange.200905627

Kinetics of Phase Change. I General Theory
journal, December 1939

  • Avrami, Melvin
  • The Journal of Chemical Physics, Vol. 7, Issue 12, p. 1103-1112
  • DOI: 10.1063/1.1750380

Synthesis of ZIF-67 and ZIF-8 crystals using DMSO (Dimethyl Sulfoxide) as solvent and kinetic transformation studies
journal, December 2016

Zeolitic imidazolate framework materials: recent progress in synthesis and applications
journal, January 2014

  • Chen, Binling; Yang, Zhuxian; Zhu, Yanqiu
  • Journal of Materials Chemistry A, Vol. 2, Issue 40, p. 16811-16831
  • DOI: 10.1039/C4TA02984D

Supercritical CO 2 for the synthesis of nanometric ZIF-8 and loading with hyperbranched aminopolymers. Applications in CO 2 capture
journal, March 2017

  • López-Domínguez, Pedro; López-Periago, Ana M.; Fernández-Porras, Francisco J.
  • Journal of CO2 Utilization, Vol. 18
  • DOI: 10.1016/j.jcou.2017.01.019

Catalytic Oxidations in Dense Carbon Dioxide †
journal, June 2009

  • Seki, Tsunetake; Baiker, Alfons
  • Chemical Reviews, Vol. 109, Issue 6
  • DOI: 10.1021/cr8004058

Green solvents for sustainable organic synthesis: state of the art
journal, January 2005

Deep eutectic solvents: syntheses, properties and applications
journal, January 2012

  • Zhang, Qinghua; De Oliveira Vigier, Karine; Royer, Sébastien
  • Chemical Society Reviews, Vol. 41, Issue 21
  • DOI: 10.1039/c2cs35178a

In situ X-ray diffraction monitoring of a mechanochemical reaction reveals a unique topology metal-organic framework
journal, March 2015

  • Katsenis, Athanassios D.; Puškarić, Andreas; Štrukil, Vjekoslav
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7662

Metal-Organic Framework Nanospheres with Well-Ordered Mesopores Synthesized in an Ionic Liquid/CO2/Surfactant System
journal, December 2010

  • Zhao, Yueju; Zhang, Jianling; Han, Buxing
  • Angewandte Chemie International Edition, Vol. 50, Issue 3
  • DOI: 10.1002/anie.201005314

Mesoscopic architectures of porous coordination polymers fabricated by pseudomorphic replication
journal, June 2012

  • Reboul, Julien; Furukawa, Shuhei; Horike, Nao
  • Nature Materials, Vol. 11, Issue 8
  • DOI: 10.1038/nmat3359

POROUS MATERIALS:Prospects for Giant Pores
journal, February 1999

Metal–Organic Frameworks Precipitated by Reactive Crystallization in Supercritical CO 2
journal, April 2017

  • López-Periago, Ana M.; Portoles-Gil, Nuria; López-Domínguez, Pedro
  • Crystal Growth & Design, Vol. 17, Issue 5
  • DOI: 10.1021/acs.cgd.7b00378

Solvation in Supercritical Fluids:  Its Effects on Energy Transfer and Chemical Reactions
journal, February 1999

Supercritical CO2 utilization for the crystallization of 2D metal-organic frameworks using tert-butylpyridine additive
journal, March 2018

Polymerizations in Supercritical Carbon Dioxide
journal, February 1999

  • Kendall, Jonathan L.; Canelas, Dorian A.; Young, Jennifer L.
  • Chemical Reviews, Vol. 99, Issue 2
  • DOI: 10.1021/cr9700336

Formate modulated solvothermal synthesis of ZIF-8 investigated using time-resolved in situ X-ray diffraction and scanning electron microscopy
journal, January 2012

  • Cravillon, Janosch; Schröder, Christian A.; Bux, Helge
  • CrystEngComm, Vol. 14, Issue 2
  • DOI: 10.1039/C1CE06002C

Structural Evolution of Zeolitic Imidazolate Framework-8
journal, December 2010

  • Venna, Surendar R.; Jasinski, Jacek B.; Carreon, Moises A.
  • Journal of the American Chemical Society, Vol. 132, Issue 51
  • DOI: 10.1021/ja109268m

Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis
journal, August 1999

  • Welton, Thomas
  • Chemical Reviews, Vol. 99, Issue 8, p. 2071-2084
  • DOI: 10.1021/cr980032t

Controlled Formation of Hierarchical Metal–Organic Frameworks Using CO 2 -Expanded Solvent Systems
journal, August 2017

Practical Approaches to Green Solvents
journal, August 2002

Supercritical and near-critical CO2 in green chemical synthesis and processing
journal, March 2004

Control of ZnO Morphology via a Simple Solution Route
journal, October 2002

Supercritical Carbon Dioxide Enables Rapid, Clean, and Scalable Conversion of a Metal Oxide into Zeolitic Metal–Organic Frameworks
journal, March 2018

  • Marrett, Joseph M.; Mottillo, Cristina; Girard, Simon
  • Crystal Growth & Design, Vol. 18, Issue 5
  • DOI: 10.1021/acs.cgd.8b00385

Supercritical Processing as a Route to High Internal Surface Areas and Permanent Microporosity in Metal−Organic Framework Materials
journal, January 2009

  • Nelson, Andrew P.; Farha, Omar K.; Mulfort, Karen L.
  • Journal of the American Chemical Society, Vol. 131, Issue 2, p. 458-460
  • DOI: 10.1021/ja808853q

Kinetics of Phase Change. II Transformation‐Time Relations for Random Distribution of Nuclei
journal, February 1940

  • Avrami, Melvin
  • The Journal of Chemical Physics, Vol. 8, Issue 2
  • DOI: 10.1063/1.1750631

New synthetic routes towards MOF production at scale
journal, January 2017

  • Rubio-Martinez, Marta; Avci-Camur, Ceren; Thornton, Aaron W.
  • Chemical Society Reviews, Vol. 46, Issue 11
  • DOI: 10.1039/C7CS00109F

Granulation, Phase Change, and Microstructure Kinetics of Phase Change. III
journal, February 1941

  • Avrami, Melvin
  • The Journal of Chemical Physics, Vol. 9, Issue 2, p. 177-184
  • DOI: 10.1063/1.1750872

Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre‐equilibrium Species
journal, December 2018

  • Yeung, Hamish H. ‐M.; Sapnik, Adam F.; Massingberd‐Mundy, Felicity
  • Angewandte Chemie
  • DOI: 10.1002/ange.201810039

Room-Temperature Synthesis of ZIF-8: The Coexistence of ZnO Nanoneedles
journal, August 2011

  • Zhu, Minqi; Venna, Surendar R.; Jasinski, Jacek B.
  • Chemistry of Materials, Vol. 23, Issue 16
  • DOI: 10.1021/cm201701f

Control of Metal–Organic Framework Crystallization by Metastable Intermediate Pre‐equilibrium Species
journal, January 2019

  • Yeung, Hamish H. ‐M.; Sapnik, Adam F.; Massingberd‐Mundy, Felicity
  • Angewandte Chemie International Edition, Vol. 58, Issue 2
  • DOI: 10.1002/anie.201810039

Crystalline Curcumin bioMOF Obtained by Precipitation in Supercritical CO 2 and Structural Determination by Electron Diffraction Tomography
journal, July 2018

  • Portolés-Gil, Nuria; Lanza, Arianna; Aliaga-Alcalde, Núria
  • ACS Sustainable Chemistry & Engineering, Vol. 6, Issue 9
  • DOI: 10.1021/acssuschemeng.8b02738

A Rare-Earth MOF Series: Fascinating Structure, Efficient Light Emitters, and Promising Catalysts
journal, February 2008

  • Gándara, F.; Andrés, A. de; Gómez-Lor, B.
  • Crystal Growth & Design, Vol. 8, Issue 2
  • DOI: 10.1021/cg700796m

Polymer synthesis and processing using supercritical carbon dioxide
journal, January 2000

  • Cooper, Andrew I.
  • Journal of Materials Chemistry, Vol. 10, Issue 2
  • DOI: 10.1039/a906486i

Highly mesoporous metal–organic framework assembled in a switchable solvent
journal, July 2014

  • Peng, Li; Zhang, Jianling; Xue, Zhimin
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5465

Carbon Dioxide Sensitivity of Zeolitic Imidazolate Frameworks
journal, May 2014

  • Mottillo, Cristina; Friščić, Tomislav
  • Angewandte Chemie International Edition, Vol. 53, Issue 29
  • DOI: 10.1002/anie.201402082

Brucite [Mg(OH2)] carbonation in wet supercritical CO2: An in situ high pressure X-ray diffraction study
journal, December 2011

  • Schaef, H. T.; Windisch, C. F.; McGrail, B. P.
  • Geochimica et Cosmochimica Acta, Vol. 75, Issue 23
  • DOI: 10.1016/j.gca.2011.09.029

Real-time and in situ monitoring of mechanochemical milling reactions
journal, December 2012

  • Friščić, Tomislav; Halasz, Ivan; Beldon, Patrick J.
  • Nature Chemistry, Vol. 5, Issue 1
  • DOI: 10.1038/nchem.1505

Forsterite [Mg 2 SiO 4 )] Carbonation in Wet Supercritical CO 2 : An in Situ High-Pressure X-ray Diffraction Study
journal, June 2012

  • Todd Schaef, Herbert; McGrail, Bernard P.; Loring, John L.
  • Environmental Science & Technology, Vol. 47, Issue 1
  • DOI: 10.1021/es301126f
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