Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8

Dutta, Akshita; Tymi?ska, Nina; Zhu, Guanghui; Collins, James; Lively, Ryan P.; Schmidt, J. R.; Vasenkov, Sergey

doi:10.1021/acs.jpcc.8b00798

Title: Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8

Journal Article · 09 March 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.8b00798 · OSTI ID:1428044

Dutta, Akshita ^[1];

^[2];

^[3]; Collins, James ^[4];

^[3];

^[2];

^[5]

Univ. of Florida, Gainesville, FL (United States). Dept. of Chemical Engineering; Department of Chemical Engineering, University of Florida, Gainesville, Florida 32611, United States
Univ. of Wisconsin, Madison, WI (United States). Theoretical Chemistry Inst. Dept. of Chemistry
Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemical and Biomolecular Engineering
Univ. of Florida, Gainesville, FL (United States). National High Magnetic Field Lab.
Univ. of Florida, Gainesville, FL (United States). Dept. of Chemical Engineering

In this paper, the interaction between hydrogen sulfide and ZIF-8 was studied via structural characterizations and guest molecule diffusion measurements. It was found that hydrogen sulfide reacts with the ZIF-8 external particle surface to form a surface barrier that excludes the uptake of larger molecules (ethanol) and slows down the uptake of smaller molecules (carbon dioxide). Nonetheless, bulk transport properties were unaltered, as supported by pulsed field gradient nuclear magnetic resonance studies. Dispersion-corrected density functional theory calculations revealed that H₂S is consumed by reactions occurring at the ZIF external surface. These reactions result in water and defect formation, both of which were found to be exothermic and independent of both crystallographic facets ({001} and {110}) and surface termination. Finally, we concluded that these surface reactions lead to structural and chemical changes to the ZIF-8 external surface that generate surface barriers to molecular transport.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME); Georgia Inst. of Technology, Atlanta, GA (United States); Univ. of Florida, Gainesville, FL (United States)

Sponsoring Organization:: National Science Foundation (NSF) (United States); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012577

OSTI ID:: 1428044

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 13 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (43)

Diffusion in Nanoporous Materials Kärger, Jörg; Ruthven, Douglas M.; Theodorou, Doros N. https://doi.org/10.1002/9783527651276	book	April 2012
NMR studies of carbon dioxide and methane self-diffusion in ZIF-8 at elevated gas pressures Pusch, Anne-Kristin; Splith, Tobias; Moschkowitz, Lutz Adsorption, Vol. 18, Issue 5-6 https://doi.org/10.1007/s10450-012-9414-2	journal	September 2012
Pulsed field gradient stimulated echo methods for improved NMR diffusion measurements in heterogeneous systems Cotts, R. M.; Hoch, M. J. R.; Sun, T. Journal of Magnetic Resonance (1969), Vol. 83, Issue 2 https://doi.org/10.1016/0022-2364(89)90189-3	journal	June 1989
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Recent advances in the science and technology of ultra low sulfur diesel (ULSD) production Stanislaus, Antony; Marafi, Abdulazeem; Rana, Mohan S. Catalysis Today, Vol. 153, Issue 1-2 https://doi.org/10.1016/j.cattod.2010.05.011	journal	July 2010
New options for measuring molecular diffusion in zeolites by MAS PFG NMR Pampel, André; Fernandez, Moisés; Freude, Dieter Chemical Physics Letters, Vol. 407, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.03.062	journal	May 2005
Susceptibility of FeS 2 hydrogen evolution performance to sulfide poisoning Chua, Chun Kiang; Pumera, Martin Electrochemistry Communications, Vol. 58 https://doi.org/10.1016/j.elecom.2015.05.016	journal	September 2015
Relationship between mixed and pure gas self-diffusion for ethane and ethene in ZIF-8/6FDA-DAM mixed-matrix membrane by pulsed field gradient NMR Mueller, Robert; Hariharan, Venkat; Zhang, Chen Journal of Membrane Science, Vol. 499 https://doi.org/10.1016/j.memsci.2015.10.036	journal	February 2016
Adsorptive removal of carbon dioxide using polyethyleneimine-loaded mesoporous silica materials Son, Won-Jin; Choi, Jung-Sik; Ahn, Wha-Seung Microporous and Mesoporous Materials, Vol. 113, Issue 1-3 https://doi.org/10.1016/j.micromeso.2007.10.049	journal	August 2008
Ethene/ethane mixture diffusion in the MOF sieve ZIF-8 studied by MAS PFG NMR diffusometry Chmelik, Christian; Freude, Dieter; Bux, Helge Microporous and Mesoporous Materials, Vol. 147, Issue 1 https://doi.org/10.1016/j.micromeso.2011.06.009	journal	January 2012
H2S interaction with HKUST-1 and ZIF-8 MOFs: A multitechnique study Ethiraj, Jayashree; Bonino, Francesca; Lamberti, Carlo Microporous and Mesoporous Materials, Vol. 207 https://doi.org/10.1016/j.micromeso.2014.12.034	journal	May 2015
Chemical and biological technologies for hydrogen sulfide emission control in sewer systems: A review Zhang, Lehua; De Schryver, Peter; De Gusseme, Bart Water Research, Vol. 42, Issue 1-2 https://doi.org/10.1016/j.watres.2007.07.013	journal	January 2008
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
Comparative Theoretical Study of the Chemistry of Hydrogen Sulfide on Cu(100) and Au(100): Implications for Sulfur Tolerance of Water Gas Shift Nanocatalysts Tang, Qian-Lin; Duan, Xiao-Xuan; Zhang, Tian-Tian The Journal of Physical Chemistry C, Vol. 120, Issue 44 https://doi.org/10.1021/acs.jpcc.6b07050	journal	October 2016
Interactions of SO ₂ -Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations Bhattacharyya, Souryadeep; Pang, Simon H.; Dutzer, Michael R. The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b09197	journal	November 2016
Synergistic Effects of Water and SO ₂ on Degradation of MIL-125 in the Presence of Acid Gases Mounfield, William P.; Han, Chu; Pang, Simon H. The Journal of Physical Chemistry C, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcc.6b09264	journal	November 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
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
Microscopic Model of the Metal–Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes Semino, Rocio; Ramsahye, Naseem A.; Ghoufi, Aziz ACS Applied Materials & Interfaces, Vol. 8, Issue 1 https://doi.org/10.1021/acsami.5b10150	journal	December 2015
Review on the Use of Ionic Liquids (ILs) as Alternative Fluids for CO ₂ Capture and Natural Gas Sweetening Karadas, Ferdi; Atilhan, Mert; Aparicio, Santiago Energy & Fuels, Vol. 24, Issue 11 https://doi.org/10.1021/ef1011337	journal	November 2010
Catalysis of Transesterification by a Nonfunctionalized Metal−Organic Framework: Acido-Basicity at the External Surface of ZIF-8 Probed by FTIR and ab Initio Calculations Chizallet, Céline; Lazare, Sandrine; Bazer-Bachi, Delphine Journal of the American Chemical Society, Vol. 132, Issue 35 https://doi.org/10.1021/ja103365s	journal	September 2010
Revelation of the Molecular Assembly of the Nanoporous Metal Organic Framework ZIF-8 Moh, Pak Y.; Cubillas, Pablo; Anderson, Michael W. Journal of the American Chemical Society, Vol. 133, Issue 34 https://doi.org/10.1021/ja205900f	journal	August 2011
Comparative Study of Hydrogen Sulfide Adsorption in the MIL-53(Al, Cr, Fe), MIL-47(V), MIL-100(Cr), and MIL-101(Cr) Metal−Organic Frameworks at Room Temperature Hamon, Lomig; Serre, Christian; Devic, Thomas Journal of the American Chemical Society, Vol. 131, Issue 25 https://doi.org/10.1021/ja901587t	journal	July 2009
Investigating the Intrinsic Ethanol/Water Separation Capability of ZIF-8: An Adsorption and Diffusion Study Zhang, Ke; Lively, Ryan P.; Zhang, Chen The Journal of Physical Chemistry C, Vol. 117, Issue 14 https://doi.org/10.1021/jp401548b	journal	March 2013
Surface and Stability Characterization of a Nanoporous ZIF-8 Thin Film Tian, Fangyuan; Cerro, Andrew M.; Mosier, Amber M. The Journal of Physical Chemistry C, Vol. 118, Issue 26 https://doi.org/10.1021/jp5041053	journal	June 2014
Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8 Zhang, Chen; Gee, Jason A.; Sholl, David S. The Journal of Physical Chemistry C, Vol. 118, Issue 35 https://doi.org/10.1021/jp5081466	journal	August 2014
Unexpected Molecular Sieving Properties of Zeolitic Imidazolate Framework-8 Zhang, Chen; Lively, Ryan P.; Zhang, Ke The Journal of Physical Chemistry Letters, Vol. 3, Issue 16 https://doi.org/10.1021/jz300855a	journal	July 2012
External Surface of Zeolite Imidazolate Frameworks Viewed Ab Initio: Multifunctionality at the Organic−Inorganic Interface Chizallet, Céline; Bats, Nicolas The Journal of Physical Chemistry Letters, Vol. 1, Issue 1 https://doi.org/10.1021/jz900192x	journal	November 2009
Unravelling surface and interfacial structures of a metal–organic framework by transmission electron microscopy Zhu, Yihan; Ciston, Jim; Zheng, Bin Nature Materials, Vol. 16, Issue 5 https://doi.org/10.1038/nmat4852	journal	February 2017
Revealing complex formation in acetone–n-alkane mixtures by MAS PFG NMR diffusion measurement in nanoporous hosts Fernandez, Moises; Pampel, André; Takahashi, Ryoji Physical Chemistry Chemical Physics, Vol. 10, Issue 28 https://doi.org/10.1039/b802929f	journal	January 2008
Ethanol and water adsorption in methanol-derived ZIF-71 Lively, Ryan P.; Dose, Michelle E.; Thompson, Joshua A. Chemical Communications, Vol. 47, Issue 30 https://doi.org/10.1039/c1cc12728d	journal	January 2011
Recent advances in heterogeneous catalysts for bio-oil upgrading via “ex situ catalytic fast pyrolysis”: catalyst development through the study of model compounds Ruddy, Daniel A.; Schaidle, Joshua A.; Ferrell III, Jack R. Green Chem., Vol. 16, Issue 2 https://doi.org/10.1039/c3gc41354c	journal	January 2014
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
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
Hydrogen Sulphide Guidotti, T. L. Occupational Medicine, Vol. 46, Issue 5 https://doi.org/10.1093/occmed/46.5.367	journal	October 1996
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/physrevb.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/physrevb.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/physrevb.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/physrevb.59.1758	journal	January 1999
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
Hazards in the work environment--hydrogen sulfide. Spectrophotometric determination of hydrogen sulfide. Waernbaum, Gösta; Wallin, Inga Scandinavian Journal of Work, Environment & Health, Vol. 5, Issue 1 https://doi.org/10.5271/sjweh.2668	journal	March 1979

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