Probing the mechanism of CO2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

Drisdell, Walter S.; Poloni, Roberta; McDonald, Thomas M.; Pascal, Tod A.; Wan, Liwen F.; Pemmaraju, C. Das; Vlaisavljevich, Bess; Odoh, Samuel O.; Neaton, Jeffrey B.; Long, Jeffrey R.; Prendergast, David; Kortright, Jeffrey B.

doi:10.1039/C5CP02951A

Title: Probing the mechanism of CO₂ capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

Journal Article · Thu Jul 23 00:00:00 EDT 2015 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP02951A· OSTI ID:1488857

Drisdell, Walter S. ^[1]; Poloni, Roberta ^[2]; McDonald, Thomas M. ^[3]; Pascal, Tod A. ^[1]; Wan, Liwen F. ^[1]; Pemmaraju, C. Das ^[1]; Vlaisavljevich, Bess ^[3]; Odoh, Samuel O. ^[4]; Neaton, Jeffrey B. ^[1]; Long, Jeffrey R. ^[5]; Prendergast, David ^[1]; Kortright, Jeffrey B. ^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. Grenoble Alpes, Grenoble (France)
Univ. of California, Berkeley, CA (United States)
Univ. of Minnesota, Minneapolis, MN (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

Diamine-appended metal–organic frameworks display great promise for carbon capture applications, due to unusual step-shaped adsorption behavior that was recently attributed to a cooperative mechanism in which the adsorbed CO₂ molecules insert into the metal–nitrogen bonds to form ordered ammonium carbamate chains. We present a detailed study of this mechanism by in situ X-ray absorption spectroscopy and density functional theory calculations. Distinct spectral changes at the N and O K-edges are apparent upon CO₂ adsorption in both mmen-Mg₂(dobpdc) and mmen-Mn₂(dobpdc), and these are evaluated based upon computed spectra from three potential adsorption structures. The computations reveal that the observed spectral changes arise from specific electronic states that are signatures of a quasi-trigonal planar carbamate species that is hydrogen bonded to an ammonium cation. This eliminates two of the three structures studied, and confirms the insertion mechanism. Here, we note the particular sensitivity of X-ray absorption spectra to the insertion step of this mechanism, underpinning the strength of the technique for examining subtle chemical changes upon gas adsorption.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

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

Contributing Organization:: High Performance Computing Services Group; GENCI; Beamline 6.3.2; National Energy Research Scientific Computing Center

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

OSTI ID:: 1488857

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 17, Issue 33; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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References (39)

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
The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework Planas, Nora; Dzubak, Allison L.; Poloni, Roberta Journal of the American Chemical Society, Vol. 135, Issue 20, p. 7402-7405 https://doi.org/10.1021/ja4004766	journal	April 2013
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
On the hydration and hydrolysis of carbon dioxide England, Alice H.; Duffin, Andrew M.; Schwartz, Craig P. Chemical Physics Letters, Vol. 514, Issue 4-6 https://doi.org/10.1016/j.cplett.2011.08.063	journal	October 2011
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
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
NEXAFS Spectroscopy Stöhr, Joachim Springer Series in Surface Sciences https://doi.org/10.1007/978-3-662-02853-7	book	January 1992
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Application of a High-Throughput Analyzer in Evaluating Solid Adsorbents for Post-Combustion Carbon Capture via Multicomponent Adsorption of CO ₂ , N ₂ , and H ₂ O Mason, Jarad A.; McDonald, Thomas M.; Bae, Tae-Hyun Journal of the American Chemical Society, Vol. 137, Issue 14 https://doi.org/10.1021/jacs.5b00838	journal	April 2015
CO ₂ induced phase transitions in diamine-appended metal–organic frameworks Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K. Chemical Science, Vol. 6, Issue 9 https://doi.org/10.1039/C5SC01828E	journal	January 2015
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
Carbon Dioxide Capture: Prospects for New Materials D'Alessandro, Deanna M.; Smit, Berend; Long, Jeffrey R. Angewandte Chemie International Edition, Vol. 49, Issue 35, p. 6058-6082 https://doi.org/10.1002/anie.201000431	journal	July 2010
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
Computational and Experimental Studies on the Adsorption of CO, N ₂ , and CO ₂ on Mg-MOF-74 Valenzano, L.; Civalleri, B.; Chavan, S. The Journal of Physical Chemistry C, Vol. 114, Issue 25 https://doi.org/10.1021/jp102574f	journal	June 2010
Adsorption of CO2 and CH4 on a magnesium-based metal organic framework Bao, Zongbi; Yu, Liang; Ren, Qilong Journal of Colloid and Interface Science, Vol. 353, Issue 2 https://doi.org/10.1016/j.jcis.2010.09.065	journal	January 2011
Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption Mason, Jarad A.; Sumida, Kenji; Herm, Zoey R. Energy & Environmental Science, Vol. 4, Issue 8, p. 3030-3040 https://doi.org/10.1039/c1ee01720a	journal	January 2011
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals Yu, Decai; Yazaydin, A. Ozgur; Lane, Joseph R. Chemical Science, Vol. 4, Issue 9 https://doi.org/10.1039/c3sc51319j	journal	January 2013
NEXAFS Spectroscopy of Homopolypeptides at All Relevant Absorption Edges: Polyisoleucine, Polytyrosine, and Polyhistidine Zubavichus, Yan; Shaporenko, Andrey; Grunze, Michael The Journal of Physical Chemistry B, Vol. 111, Issue 33 https://doi.org/10.1021/jp073922y	journal	August 2007
Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites Britt, D.; Furukawa, H.; Wang, B. Proceedings of the National Academy of Sciences, Vol. 106, Issue 49, p. 20637-20640 https://doi.org/10.1073/pnas.0909718106	journal	November 2009
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
X-Ray Absorption Spectra of Water from First Principles Calculations Prendergast, David; Galli, Giulia Physical Review Letters, Vol. 96, Issue 21 https://doi.org/10.1103/PhysRevLett.96.215502	journal	May 2006
2 p x-ray absorption of 3 d transition-metal compounds: An atomic multiplet description including the crystal field de Groot, F. M. F.; Fuggle, J. C.; Thole, B. T. Physical Review B, Vol. 42, Issue 9 https://doi.org/10.1103/PhysRevB.42.5459	journal	September 1990
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
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
Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture Herm, Zoey R.; Swisher, Joseph A.; Smit, Berend Journal of the American Chemical Society, Vol. 133, Issue 15 https://doi.org/10.1021/ja111411q	journal	April 2011
Cooperative insertion of CO2 in diamine-appended metal-organic frameworks McDonald, Thomas M.; Mason, Jarad A.; Kong, Xueqian Nature, Vol. 519, Issue 7543 https://doi.org/10.1038/nature14327	journal	March 2015
Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal–Organic Framework mmen-Mg₂(dobpdc) McDonald, Thomas M.; Lee, Woo Ram; Mason, Jarad A. Journal of the American Chemical Society, Vol. 134, Issue 16, p. 7056-7065 https://doi.org/10.1021/ja300034j	journal	April 2012
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
Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy Drisdell, Walter S.; Poloni, Roberta; McDonald, Thomas M. Journal of the American Chemical Society, Vol. 135, Issue 48 https://doi.org/10.1021/ja408972f	journal	November 2013
CO2/CH4, CH4/H2 and CO2/CH4/H2 separations at high pressures using Mg2(dobdc) Herm, Zoey R.; Krishna, Rajamani; Long, Jeffrey R. Microporous and Mesoporous Materials, Vol. 151 https://doi.org/10.1016/j.micromeso.2011.09.004	journal	March 2012
Application of metal–organic frameworks with coordinatively unsaturated metal sites in storage and separation of methane and carbon dioxide Dietzel, Pascal D. C.; Besikiotis, Vasileios; Blom, Richard Journal of Materials Chemistry, Vol. 19, Issue 39, p. 7362-7370 https://doi.org/10.1039/b911242a	journal	January 2009
Efficient and accurate three-dimensional Poisson solver for surface problems Genovese, Luigi; Deutsch, Thierry; Goedecker, Stefan The Journal of Chemical Physics, Vol. 127, Issue 5 https://doi.org/10.1063/1.2754685	journal	August 2007
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study Parrinello, M.; Rahman, A. Physical Review Letters, Vol. 45, Issue 14 https://doi.org/10.1103/PhysRevLett.45.1196	journal	October 1980
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
NEXAFS spectroscopy of biological molecules: From amino acids to functional proteins Zubavichus, Y.; Shaporenko, A.; Grunze, M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 603, Issue 1-2 https://doi.org/10.1016/j.nima.2008.12.171	journal	May 2009
Gas cell for in situ soft X-ray transmission-absorption spectroscopy of materials Drisdell, W. S.; Kortright, J. B. Review of Scientific Instruments, Vol. 85, Issue 7 https://doi.org/10.1063/1.4890816	journal	July 2014
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J. Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871 https://doi.org/10.1021/ja8036096	journal	August 2008
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

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Adsorption of Carbon Dioxide on Unsaturated Metal Sites in M ₂ (dobpdc) Frameworks with Exceptional Structural Stability and Relation between Lewis Acidity and Adsorption Enthalpy Yoo, Ga Young; Lee, Woo Ram; Jo, Hyuna Chemistry - A European Journal, Vol. 22, Issue 22 https://doi.org/10.1002/chem.201600189	journal	April 2016
The chemistry of metal–organic frameworks for CO2 capture, regeneration and conversion Trickett, Christopher A.; Helal, Aasif; Al-Maythalony, Bassem A. Nature Reviews Materials, Vol. 2, Issue 8 https://doi.org/10.1038/natrevmats.2017.45	journal	July 2017