Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks

Han, Rebecca; Tymińska, Nina; Schmidt, J. R.; Sholl, David S.

doi:10.1021/acs.jpcc.9b00304

Title: Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks

Journal Article · 26 February 2019 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.9b00304 · OSTI ID:1566530

Han, Rebecca ^[1]; Tymińska, Nina ^[2];

^[2];

^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)
Univ. of Wisconsin, Madison, WI (United States)

Isolated defects induced by water and acid gases have been extensively characterized in ZIF-8, a prototypical metal–organic framework material, yet there is little understanding regarding how these single bond-breaking events lead to the structural amorphization observed after prolonged experimental exposure in acidic environments. We use density functional theory calculations to provide the first analysis of defect propagation in a zeolitic imidazolate framework (ZIF) material. Given a single bond-breaking event (the first step in the formation of any defect state), we exhaustively explore the energetics of subsequent defect states and find strong preference for additional bond-breaking located adjacent to the previous defect in both two-defect and three-defect systems. This series of favorable reaction energies is more exothermic when we replace water with sulfuric acid as a protonating agent, in agreement with experimental observations that ZIF-8 degradation is accelerated in humid acid gas environments. To offer initial insights into experimental signatures of defect propagation, we compare the simulated powder pattern in structures at varying levels of defect concentrations.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Texas, Austin, TX (United States). Energy Frontier Research Center (EFRC); Georgia Inst. of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012577

OSTI ID:: 1566530

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 11 Vol. 123; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (45)

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations? Keskin, Seda; van Heest, Timothy M.; Sholl, David S. ChemSusChem, Vol. 3, Issue 8 https://doi.org/10.1002/cssc.201000114	journal	August 2010
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals Krack, M. Theoretical Chemistry Accounts, Vol. 114, Issue 1-3 https://doi.org/10.1007/s00214-005-0655-y	journal	May 2005
Nonstoichiometry in early transition metal compounds with the rocksalt structure Burdett, Jeremy K.; Mitchell, John F. Progress in Solid State Chemistry, Vol. 23, Issue 2 https://doi.org/10.1016/0079-6786(95)00001-b	journal	January 1995
Evolution of small defect clusters in ion-irradiated 3C-SiC: Combined cluster dynamics modeling and experimental study Liu, C.; He, L.; Zhai, Y. Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.12.020	journal	February 2017
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Ab initio based rate theory model of radiation induced amorphization in β-SiC Swaminathan, Narasimhan; Morgan, Dane; Szlufarska, Izabela Journal of Nuclear Materials, Vol. 414, Issue 3 https://doi.org/10.1016/j.jnucmat.2011.05.024	journal	July 2011
Size distribution of black spot defects and their contribution to swelling in irradiated SiC Tyburska-Püschel, B.; Zhai, Y.; He, L. Journal of Nuclear Materials, Vol. 476 https://doi.org/10.1016/j.jnucmat.2016.04.044	journal	August 2016
Research Challenges in Avoiding “Showstoppers” in Developing Materials for Large-Scale Energy Applications Walton, Krista S.; Sholl, David S. Joule, Vol. 1, Issue 2 https://doi.org/10.1016/j.joule.2017.06.005	journal	October 2017
Gas transport properties and propylene/propane separation characteristics of ZIF-8 membranes Liu, Defei; Ma, Xiaoli; Xi, Hongxia Journal of Membrane Science, Vol. 451 https://doi.org/10.1016/j.memsci.2013.09.029	journal	February 2014
Stability of ZIF-8 membranes and crystalline powders in water at room temperature Zhang, Huifeng; Liu, Defei; Yao, Ying Journal of Membrane Science, Vol. 485 https://doi.org/10.1016/j.memsci.2015.03.023	journal	July 2015
Defect-dependent stability of highly propylene-selective zeolitic-imidazolate framework ZIF-8 membranes Lee, Moon Joo; Kwon, Hyuk Taek; Jeong, Hae-Kwon Journal of Membrane Science, Vol. 529 https://doi.org/10.1016/j.memsci.2016.12.068	journal	May 2017
Characterization of metal-organic frameworks by water adsorption Küsgens, Pia; Rose, Marcus; Senkovska, Irena Microporous and Mesoporous Materials, Vol. 120, Issue 3, p. 325-330 https://doi.org/10.1016/j.micromeso.2008.11.020	journal	April 2009
Systematic study of the chemical and hydrothermal stability of selected “stable” Metal Organic Frameworks Leus, Karen; Bogaerts, Thomas; De Decker, Jeroen Microporous and Mesoporous Materials, Vol. 226 https://doi.org/10.1016/j.micromeso.2015.11.055	journal	May 2016
Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions Pang, Simon H.; Han, Chu; Sholl, David S. Chemistry of Materials, Vol. 28, Issue 19 https://doi.org/10.1021/acs.chemmater.6b02643	journal	September 2016
Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics Bhattacharyya, Souryadeep; Han, Rebecca; Kim, Wun-Gwi Chemistry of Materials, Vol. 30, Issue 12 https://doi.org/10.1021/acs.chemmater.8b01394	journal	May 2018
Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66 Bristow, Jessica K.; Svane, Katrine L.; Tiana, Davide The Journal of Physical Chemistry C, Vol. 120, Issue 17 https://doi.org/10.1021/acs.jpcc.6b01659	journal	April 2016
Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations Han, Chu; Zhang, Chenyang; Tymińska, Nina The Journal of Physical Chemistry C, Vol. 122, Issue 8 https://doi.org/10.1021/acs.jpcc.7b12058	journal	February 2018
Stability of Zeolitic Imidazolate Frameworks in NO ₂ Bhattacharyya, Souryadeep; Han, Rebecca; Joshi, Jayraj N. The Journal of Physical Chemistry C, Vol. 123, Issue 4 https://doi.org/10.1021/acs.jpcc.8b11377	journal	January 2019
Defects in Metal–Organic Frameworks: Challenge or Opportunity? Sholl, David S.; Lively, Ryan P. The Journal of Physical Chemistry Letters, Vol. 6, Issue 17 https://doi.org/10.1021/acs.jpclett.5b01135	journal	August 2015
Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8 Zhang, Chenyang; Han, Chu; Sholl, David S. The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02683	journal	January 2016
Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations Han, Chu; Verploegh, Ross J.; Sholl, David S. The Journal of Physical Chemistry Letters, Vol. 9, Issue 14 https://doi.org/10.1021/acs.jpclett.8b01749	journal	June 2018
Recovery of Acid-Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed) Jayachandrababu, Krishna C.; Bhattacharyya, Souryadeep; Chiang, Yadong ACS Applied Materials & Interfaces, Vol. 9, Issue 40 https://doi.org/10.1021/acsami.7b11686	journal	September 2017
Water Stability and Adsorption in Metal–Organic Frameworks Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S. Chemical Reviews, Vol. 114, Issue 20, p. 10575-10612 https://doi.org/10.1021/cr5002589	journal	September 2014
Unusual and Highly Tunable Missing-Linker Defects in Zirconium Metal–Organic Framework UiO-66 and Their Important Effects on Gas Adsorption Wu, Hui; Chua, Yong Shen; Krungleviciute, Vaiva Journal of the American Chemical Society, Vol. 135, Issue 28 https://doi.org/10.1021/ja404514r	journal	May 2013
Seven chemical separations to change the world Sholl, David S.; Lively, Ryan P. Nature, Vol. 532, Issue 7600 https://doi.org/10.1038/532435a	journal	April 2016
Chemical, thermal and mechanical stabilities of metal–organic frameworks Howarth, Ashlee J.; Liu, Yangyang; Li, Peng Nature Reviews Materials, Vol. 1, Issue 3 https://doi.org/10.1038/natrevmats.2015.18	journal	February 2016
Correlated defect nanoregions in a metal–organic framework Cliffe, Matthew J.; Wan, Wei; Zou, Xiaodong Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5176	journal	June 2014
Improvement of hydrothermal stability of zeolitic imidazolate frameworks Liu, Xinlei; Li, Yanshuo; Ban, Yujie Chemical Communications, Vol. 49, Issue 80 https://doi.org/10.1039/c3cc45308a	journal	January 2013
Dynamic acidity in defective UiO-66 Ling, Sanliang; Slater, Ben Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/c5sc04953a	journal	January 2016
Defect-induced ripening of zeolitic-imidazolate framework ZIF-8 and its implication to vapor-phase membrane synthesis Kwon, Hyuk Taek; Jeong, Hae-Kwon; Lee, Albert S. Chemical Communications, Vol. 52, Issue 78 https://doi.org/10.1039/c6cc05433a	journal	January 2016
Characterization and properties of Zn/Co zeolitic imidazolate frameworks vs. ZIF-8 and ZIF-67 Zhou, Kui; Mousavi, Bibimaryam; Luo, Zhixiong Journal of Materials Chemistry A, Vol. 5, Issue 3 https://doi.org/10.1039/c6ta07860e	journal	January 2017
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Exceptional chemical and thermal stability of zeolitic imidazolate frameworks Park, K. S.; Ni, Z.; Cote, A. P. Proceedings of the National Academy of Sciences, Vol. 103, Issue 27, p. 10186-10191 https://doi.org/10.1073/pnas.0602439103	journal	June 2006
A hybrid Gaussian and plane wave density functional scheme Lippert, By GERALD; Parrinello, JURG HUTTER and MICHELE Molecular Physics, Vol. 92, Issue 3 https://doi.org/10.1080/002689797170220	journal	October 1997
Correlation effects and energetics of point defects in uranium dioxide: a first principle investigation Gupta, F.; Brillant, G.; Pasturel, A. Philosophical Magazine, Vol. 87, Issue 17 https://doi.org/10.1080/14786430701235814	journal	June 2007
Defect energetics in MgO treated by first-principles methods De Vita, A.; Gillan, M. J.; Lin, J. S. Physical Review B, Vol. 46, Issue 20 https://doi.org/10.1103/physrevb.46.12964	journal	November 1992
Influence of Atomic Vacancies on the Properties of Transition-Metal Oxides. I. Ti O x and V O x Goodenough, John B. Physical Review B, Vol. 5, Issue 8 https://doi.org/10.1103/physrevb.5.2764	journal	April 1972
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/physrevb.54.1703	journal	July 1996
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Hartwigsen, C.; Goedecker, S.; Hutter, J. Physical Review B, Vol. 58, Issue 7 https://doi.org/10.1103/physrevb.58.3641	journal	August 1998
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo Alfè, D.; Gillan, M. J. Physical Review B, Vol. 71, Issue 22 https://doi.org/10.1103/physrevb.71.220101	journal	June 2005
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures Macrae, Clare F.; Bruno, Ian J.; Chisholm, James A. Journal of Applied Crystallography, Vol. 41, Issue 2 https://doi.org/10.1107/s0021889807067908	journal	March 2008
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/s0021889811038970	journal	October 2011
High-Throughput Synthesis of Zeolitic Imidazolate Frameworks and Application to CO₂ Capture Banerjee, Rahul; Phan, Anh; Wang, Bo Science, Vol. 319, Issue 5865, p. 939-943 https://doi.org/10.1126/science.1152516	journal	February 2008

Cited By (2)

Vapor‐Phase Linker Exchange of the Metal–Organic Framework ZIF‐8: A Solvent‐Free Approach to Post‐synthetic Modification Marreiros, João; Van Dommelen, Lenz; Fleury, Guillaume Angewandte Chemie, Vol. 131, Issue 51 https://doi.org/10.1002/ange.201912088	journal	November 2019
Vapor‐Phase Linker Exchange of the Metal–Organic Framework ZIF‐8: A Solvent‐Free Approach to Post‐synthetic Modification Marreiros, João; Van Dommelen, Lenz; Fleury, Guillaume Angewandte Chemie International Edition, Vol. 58, Issue 51 https://doi.org/10.1002/anie.201912088	journal	November 2019

Similar Records

Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks

Journal Article · 2022 · Journal of Physical Chemistry Letters · OSTI ID:1881111

Cui, Kai; Nair, Sankar; Sholl, David S.; +1 more

Recovery of Acid-Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed)

Journal Article · 2017 · ACS Applied Materials and Interfaces · OSTI ID:1469889

Jayachandrababu, Krishna C.; Bhattacharyya, Souryadeep; Chiang, Yadong; +2 more

Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics

Journal Article · 2018 · Chemistry of Materials · OSTI ID:1439424

Bhattacharyya, Souryadeep; Han, Rebecca; Kim, Wun -Gwi; +8 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
carbon capture
catalysis (heterogeneous)
defects
materials and chemistry by design
membrane
synthesis (novel materials)
synthesis (scalable processing)
synthesis (self-assembly)

Title: Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks

Citation Formats

References (45)

Cited By (2)

Similar Records

Related Subjects