Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang; Smit, Berend; Neaton, Jeffrey B.

doi:10.1021/cm502760q

Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

Journal Article · Mon Feb 09 23:00:00 EST 2015 · Chem. Mater.

DOI:https://doi.org/10.1021/cm502760q· OSTI ID:1210262

Lee, Kyuho; Howe, Joshua D.; Lin, Li-Chiang; Smit, Berend; Neaton, Jeffrey B.

Research Organization:: Energy Frontier Research Centers (EFRC); Center for Gas Separations Relevant to Clean Energy Technologies (CGS)

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

DOE Contract Number:: SC0001015

OSTI ID:: 1210262

Journal Information:: Chem. Mater., Journal Name: Chem. Mater. Vol. 27

Country of Publication:: United States

Language:: English

References (78)

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations Kim, Jihan; Lin, Li-Chiang; Lee, Kyuho The Journal of Physical Chemistry C, Vol. 118, Issue 5 https://doi.org/10.1021/jp412368m	journal	January 2014
Adsorption Sites and Binding Nature of CO ₂ in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study Wu, Hui; Simmons, Jason M.; Srinivas, Gadipelli The Journal of Physical Chemistry Letters, Vol. 1, Issue 13 https://doi.org/10.1021/jz100558r	journal	June 2010
Site-Specific CO₂ Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network Queen, Wendy L.; Brown, Craig M.; Britt, David K. The Journal of Physical Chemistry C, Vol. 115, Issue 50, p. 24915-24919 https://doi.org/10.1021/jp208529p	journal	December 2011
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature Millward, Andrew R.; Yaghi, Omar M. Journal of the American Chemical Society, Vol. 127, Issue 51, p. 17998-17999 https://doi.org/10.1021/ja0570032	journal	December 2005
Comparing van der Waals Density Functionals for CO ₂ Adsorption in Metal Organic Frameworks Rana, Malay Kumar; Koh, Hyun Seung; Hwang, Jinhyung The Journal of Physical Chemistry C, Vol. 116, Issue 32 https://doi.org/10.1021/jp3051164	journal	August 2012
High-Capacity Methane Storage in Metal−Organic Frameworks M ₂ (dhtp): The Important Role of Open Metal Sites Wu, Hui; Zhou, Wei; Yildirim, Taner Journal of the American Chemical Society, Vol. 131, Issue 13 https://doi.org/10.1021/ja900258t	journal	April 2009
CO ₂ Capture by Metal–Organic Frameworks with van der Waals Density Functionals Poloni, Roberta; Smit, Berend; Neaton, Jeffrey B. The Journal of Physical Chemistry A, Vol. 116, Issue 20 https://doi.org/10.1021/jp302190v	journal	May 2012
A Chemically Functionalizable Nanoporous Material [Cu₃(TMA)₂(H₂O)₃]_n Chui, Stephen S.-Y.; Lo, Samuel M.-F.; Charmant, Jonathan P. H. Science, Vol. 283, Issue 5405, p. 1148-1150 https://doi.org/10.1126/science.283.5405.1148	journal	February 1999
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional Campañá, Carlos; Mussard, Bastien; Woo, Tom K. Journal of Chemical Theory and Computation, Vol. 5, Issue 10 https://doi.org/10.1021/ct9003405	journal	August 2009
Understanding CO ₂ Dynamics in Metal-Organic Frameworks with Open Metal Sites Lin, Li-Chiang; Kim, Jihan; Kong, Xueqian Angewandte Chemie International Edition, Vol. 52, Issue 16 https://doi.org/10.1002/anie.201300446	journal	March 2013
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
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
Structure–activity relationships of simple molecules adsorbed on CPO-27-Ni metal–organic framework: In situ experiments vs. theory Valenzano, L.; Vitillo, J. G.; Chavan, S. Catalysis Today, Vol. 182, Issue 1 https://doi.org/10.1016/j.cattod.2011.07.020	journal	March 2012
Introduction to Metal–Organic Frameworks Zhou, Hong-Cai; Long, Jeffrey R.; Yaghi, Omar M. Chemical Reviews, Vol. 112, Issue 2, p. 673-674 https://doi.org/10.1021/cr300014x	journal	September 2011
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
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO ₂ Affinity by Metal Substitution Park, Joonho; Kim, Heejin; Han, Sang Soo The Journal of Physical Chemistry Letters, Vol. 3, Issue 7 https://doi.org/10.1021/jz300047n	journal	March 2012
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Understanding Trends in CO ₂ Adsorption in Metal–Organic Frameworks with Open-Metal Sites Poloni, Roberta; Lee, Kyuho; Berger, Robert F. The Journal of Physical Chemistry Letters, Vol. 5, Issue 5 https://doi.org/10.1021/jz500202x	journal	February 2014
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
CO ₂ Adsorption in Fe ₂ (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations Borycz, Joshua; Lin, Li-Chiang; Bloch, Eric D. The Journal of Physical Chemistry C, Vol. 118, Issue 23 https://doi.org/10.1021/jp500313j	journal	May 2014
Evaluation of a density functional with account of van der Waals forces using experimental data of H 2 physisorption on Cu(111) Lee, Kyuho; Kelkkanen, André K.; Berland, Kristian Physical Review B, Vol. 84, Issue 19 https://doi.org/10.1103/PhysRevB.84.193408	journal	November 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
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
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M ₂ (dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) Queen, Wendy L.; Hudson, Matthew R.; Bloch, Eric D. Chem. Sci., Vol. 5, Issue 12 https://doi.org/10.1039/C4SC02064B	journal	January 2014
Open Metal Sites within Isostructural Metal-Organic Frameworks for Differential Recognition of Acetylene and Extraordinarily High Acetylene Storage Capacity at Room Temperature Xiang, Shengchang; Zhou, Wei; Zhang, Zhangjing Angewandte Chemie International Edition, Vol. 49, Issue 27 https://doi.org/10.1002/anie.201000094	journal	May 2010
Selective Binding of O ₂ over N ₂ in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites Bloch, Eric D.; Murray, Leslie J.; Queen, Wendy L. Journal of the American Chemical Society, Vol. 133, Issue 37 https://doi.org/10.1021/ja205976v	journal	September 2011
Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy Jahn, H. A.; Teller, E. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 161, Issue 905, p. 220-235 https://doi.org/10.1098/rspa.1937.0142	journal	July 1937
When metal organic frameworks turn into linear magnets Canepa, Pieremanuele; Chabal, Yves J.; Thonhauser, T. Physical Review B, Vol. 87, Issue 9 https://doi.org/10.1103/PhysRevB.87.094407	journal	March 2013
In silico screening of carbon-capture materials Lin, Li-Chiang; Berger, Adam H.; Martin, Richard L. Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3336	journal	May 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
An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains Dietzel, Pascal D. C.; Morita, Yusuke; Blom, Richard Angewandte Chemie International Edition, Vol. 44, Issue 39, p. 6354-6358 https://doi.org/10.1002/anie.200501508	journal	October 2005
Ab initio molecular dynamics with variable cell shape: Application to MgSiO 3 Wentzcovitch, Renata M.; Martins, José Luís; Price, G. D. Physical Review Letters, Vol. 70, Issue 25 https://doi.org/10.1103/PhysRevLett.70.3947	journal	June 1993
Oxidation of ethane to ethanol by N2O in a metal–organic framework with coordinatively unsaturated iron(II) sites Xiao, Dianne J.; Bloch, Eric D.; Mason, Jarad A. Nature Chemistry, Vol. 6, Issue 7 https://doi.org/10.1038/nchem.1956	journal	May 2014
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks Getman, Rachel B.; Bae, Youn-Sang; Wilmer, Christopher E. Chemical Reviews, Vol. 112, Issue 2, p. 703-723 https://doi.org/10.1021/cr200217c	journal	September 2011
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
Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach Yazaydın, A. Özgür; Snurr, Randall Q.; Park, Tae-Hong Journal of the American Chemical Society, Vol. 131, Issue 51 https://doi.org/10.1021/ja9057234	journal	December 2009
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites Bloch, E. D.; Queen, W. L.; Krishna, R. Science, Vol. 335, Issue 6076, p. 1606-1610 https://doi.org/10.1126/science.1217544	journal	March 2012
Oxidation energies of transition metal oxides within the GGA + U framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units Rosi, Nathaniel L.; Kim, Jaheon; Eddaoudi, Mohamed Journal of the American Chemical Society, Vol. 127, Issue 5, p. 1504-1518 https://doi.org/10.1021/ja045123o	journal	February 2005
The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation Kim, Heejin; Park, Joonho; Jung, Yousung Physical Chemistry Chemical Physics, Vol. 15, Issue 45 https://doi.org/10.1039/c3cp52980k	journal	January 2013
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO ₂ -benzene complex Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 140, Issue 10 https://doi.org/10.1063/1.4867698	journal	March 2014
Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn) Geier, Stephen J.; Mason, Jarad A.; Bloch, Eric D. Chemical Science, Vol. 4, Issue 5 https://doi.org/10.1039/c3sc00032j	journal	January 2013
Fundamental Aspects of H ₂ S Adsorption on CPO-27-Ni Chavan, Sachin; Bonino, Francesca; Valenzano, Loredana The Journal of Physical Chemistry C, Vol. 117, Issue 30 https://doi.org/10.1021/jp402440u	journal	July 2013
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks Lin, Li-Chiang; Lee, Kyuho; Gagliardi, Laura Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500094w	journal	March 2014
High-throughput screening of small-molecule adsorption in MOF Canepa, Pieremanuele; Arter, Calvin A.; Conwill, Eliot M. Journal of Materials Chemistry A, Vol. 1, Issue 43 https://doi.org/10.1039/c3ta12395b	journal	January 2013
Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid Lee, Kyuho; Kolb, Brian; Thonhauser, T. Physical Review B, Vol. 86, Issue 10 https://doi.org/10.1103/PhysRevB.86.104102	journal	September 2012
The Chemistry and Applications of Metal-Organic Frameworks Furukawa, H.; Cordova, K. E.; O'Keeffe, M. Science, Vol. 341, Issue 6149, p. 1230444-1230444 https://doi.org/10.1126/science.1230444	journal	August 2013
Hydrogen storage properties and neutron scattering studies of Mg₂(dobdc)—a metal–organic framework with open Mg²⁺ adsorption sites Sumida, Kenji; Brown, Craig M.; Herm, Zoey R. Chemical Communications, Vol. 47, Issue 4, p. 1157-1159 https://doi.org/10.1039/C0CC03453C	journal	January 2011
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Heats of Adsorption of CO and CO ₂ in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn) Valenzano, Loredana; Civalleri, Bartolomeo; Sillar, Kaido The Journal of Physical Chemistry C, Vol. 115, Issue 44 https://doi.org/10.1021/jp205869k	journal	October 2011
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF Grajciar, Lukáš; Bludský, Ota; Nachtigall, Petr The Journal of Physical Chemistry Letters, Vol. 1, Issue 23 https://doi.org/10.1021/jz101378z	journal	November 2010
Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N ₂ and CH ₄ Lee, Kyuho; Isley, William C.; Dzubak, Allison L. Journal of the American Chemical Society, Vol. 136, Issue 2 https://doi.org/10.1021/ja4102979	journal	December 2013
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Understanding the Adsorption Mechanism of C ₂ H ₂ , CO ₂ , and CH ₄ in Isostructural Metal–Organic Frameworks with Coordinatively Unsaturated Metal Sites Hou, Xin-Juan; He, Peng; Li, Huiquan The Journal of Physical Chemistry C, Vol. 117, Issue 6 https://doi.org/10.1021/jp310517r	journal	January 2013
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
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg Sillar, Kaido; Sauer, Joachim Journal of the American Chemical Society, Vol. 134, Issue 44 https://doi.org/10.1021/ja307076t	journal	September 2012
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
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework Dietzel, Pascal D. C.; Panella, Barbara; Hirscher, Michael Chemical Communications, Issue 9 https://doi.org/10.1039/b515434k	journal	January 2006
Introduction to Carbon Capture and Sequestration Smit, Berend; Reimer, Jeffrey A.; Oldenburg, Curtis M. The Berkeley Lectures on Energy https://doi.org/10.1142/p911	book	June 2013
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Redox chemistry and metal–insulator transitions intertwined in a nano-porous material Maximoff, Sergey N.; Smit, Berend Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5032	journal	June 2014
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
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators Hybertsen, Mark S.; Louie, Steven G. Physical Review Letters, Vol. 55, Issue 13 https://doi.org/10.1103/PhysRevLett.55.1418	journal	September 1985
Noble Gas Adsorption in Metal–Organic Frameworks Containing Open Metal Sites Perry, John J.; Teich-McGoldrick, Stephanie L.; Meek, Scott T. The Journal of Physical Chemistry C, Vol. 118, Issue 22, p. 11685-11698 https://doi.org/10.1021/jp501495f	journal	May 2014
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) Queen, Wendy L.; Bloch, Eric D.; Brown, Craig M. Dalton Transactions, Vol. 41, Issue 14 https://doi.org/10.1039/c2dt12138g	journal	January 2012
Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour Sanz, Raúl; Martínez, Fernando; Orcajo, Gisela Dalton Trans., Vol. 42, Issue 7 https://doi.org/10.1039/C2DT32138F	journal	January 2013
Reversible CO Binding Enables Tunable CO/H ₂ and CO/N ₂ Separations in Metal–Organic Frameworks with Exposed Divalent Metal Cations Bloch, Eric D.; Hudson, Matthew R.; Mason, Jarad A. Journal of the American Chemical Society, Vol. 136, Issue 30 https://doi.org/10.1021/ja505318p	journal	July 2014
Enhanced H₂ Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions Zhou, Wei; Wu, Hui; Yildirim, Taner Journal of the American Chemical Society, Vol. 130, Issue 46, p. 15268-15269 https://doi.org/10.1021/ja807023q	journal	November 2008
Ab initio carbon capture in open-site metal–organic frameworks Dzubak, Allison L.; Lin, Li-Chiang; Kim, Jihan Nature Chemistry, Vol. 4, Issue 10 https://doi.org/10.1038/nchem.1432	journal	August 2012
Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal–Organic Framework Fe ₂ (dobdc) Maurice, Rémi; Verma, Pragya; Zadrozny, Joseph M. Inorganic Chemistry, Vol. 52, Issue 16 https://doi.org/10.1021/ic400953e	journal	August 2013
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation Verma, Pragya; Xu, Xuefei; Truhlar, Donald G. The Journal of Physical Chemistry C, Vol. 117, Issue 24 https://doi.org/10.1021/jp402884h	journal	June 2013
Facile xenon capture and release at room temperature using a metal–organic framework: a comparison with activated charcoal Thallapally, Praveen K.; Grate, Jay W.; Motkuri, Radha Kishan Chem. Commun., Vol. 48, Issue 3 https://doi.org/10.1039/C1CC14685H	journal	January 2012
CO Adsorption on CPO-27-Ni Coordination Polymer: Spectroscopic Features and Interaction Energy Chavan, Sachin; Vitillo, Jenny G.; Groppo, Elena The Journal of Physical Chemistry C, Vol. 113, Issue 8 https://doi.org/10.1021/jp809872w	journal	January 2009
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks Liu, Yun; Kabbour, Houria; Brown, Craig M. Langmuir, Vol. 24, Issue 9 https://doi.org/10.1021/la703864a	journal	May 2008
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Assessing the performance of recent density functionals for bulk solids Csonka, Gábor I.; Perdew, John P.; Ruzsinszky, Adrienn Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155107	journal	April 2009
Thermodynamic screening of metal-substituted MOFs for carbon capture Koh, Hyun Seung; Rana, Malay Kumar; Hwang, Jinhyung Physical Chemistry Chemical Physics, Vol. 15, Issue 13 https://doi.org/10.1039/c3cp50622c	journal	January 2013
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Román-Pérez, Guillermo; Soler, José M. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096102	journal	August 2009

Similar Records

Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites

Journal Article · Tue Dec 16 23:00:00 EST 2014 · AIChE J. · OSTI ID:1210250

Water adsorption in metal-organic frameworks with open-metal sites

Journal Article · Tue Dec 16 23:00:00 EST 2014 · AIChE Journal · OSTI ID:1387185

Rational design of metal–organic frameworks with anticipated porosities and functionalities

Journal Article · Tue Dec 31 23:00:00 EST 2013 · Cryst. Eng. Comm. · OSTI ID:1161686

Related Subjects

membrane
carbon capture
materials and chemistry by design
synthesis (novel materials)
synthesis (self-assembly)
synthesis (scalable processing)

Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

Citation Formats

References (78)

Similar Records

Related Subjects