skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2];  [1];  [1];  [3];  [1];  [1]
  1. Univ. of Minnesota, Minneapolis, MN (United States)
  2. Univ. of Oxford (United Kingdom)
  3. Northwestern Univ., Evanston, IL (United States); King Abdulaziz Univ., Jeddah (Saudi Arabia)
+ Show Author Affiliations

Metal-organic frameworks (MOFs) have been studied extensively for application in flue gas separation because of their tunability, structural stability, and large surface area. IRMOF-10 is a well studied series of structures, and is composed of saturated tetrahedral Zn4O nodes and dicarboxylate linkers that form a cubic unit cell. Here, we report the results of a computational study on the effects that changing the metal atoms within IRMOF-10 has on the affinity of the material towards CO2. Force fields were parameterized using quantum mechanical calculations to systematically compare the effects of different metal centers on CO2 adsorption at high and low pressure. Two different methods for the determination of partial charges (DDEC and CM5) and force field parameter sets (TraPPE and UFF) were employed. TraPPE parameters with fitted metal-CO2 interactions and CM5 charges resulted in isotherms that were closer to experiment than pure UFF. The results indicate that exchanging the Zn2+ ions in the IRMOF-10 series with metals that have larger ionic radii (Sn2+ and Ba2+) can lead to an increase in CO2 affinity due to the increased exposure of the positive metal charge to the oxygen atoms of CO2 and the increased interaction from the more diffuse electrons.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)
Grant/Contract Number:
SC0008688; FG02-12ER16362
OSTI ID:
2315005
Journal Information:
Journal of Physical Chemistry. C, Vol. 120, Issue 23; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (100)

Why Capture CO2 from the Atmosphere? journal September 2009
Carbon Dioxide Capture in Metal–Organic Frameworks journal September 2011
Amine Scrubbing for CO2 Capture journal September 2009
Adsorbent Materials for Carbon Dioxide Capture from Large Anthropogenic Point Sources journal September 2009
Recent advances in solid sorbents for CO 2 capture and new development trends journal January 2014
The Chemistry and Applications of Metal-Organic Frameworks journal August 2013
Soft porous crystals journal November 2009
Deconstructing the Crystal Structures of Metal–Organic Frameworks and Related Materials into Their Underlying Nets journal September 2011
Rational Design, Synthesis, Purification, and Activation of Metal−Organic Framework Materials journal August 2010
Metal–Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit? journal August 2012
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities journal September 2010
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks journal September 2011
Metal–Organic Frameworks for Separations journal September 2011
Methane Storage in Metal–Organic Frameworks: Current Records, Surprise Findings, and Challenges
  • Peng, Yang; Krungleviciute, Vaiva; Eryazici, Ibrahim
  • Journal of the American Chemical Society, Vol. 135, Issue 32, p. 11887-11894 https://doi.org/10.1021/ja4045289
journal July 2013
Hydrogen Storage in Metal–Organic Frameworks journal September 2011
Structure–property relationships of porous materials for carbon dioxide separation and capture journal January 2012
Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases journal January 2013
Enhancement of CO2/CH4 selectivity in metal-organic frameworks containing lithium cations journal May 2011
Metal–Organic Framework Materials as Chemical Sensors journal September 2011
Metal–Organic Frameworks as Efficient Materials for Drug Delivery journal September 2006
Metal–organic framework materials as catalysts journal January 2009
Simple and Compelling Biomimetic Metal-Organic Framework Catalyst for the Degradation of Nerve Agent Simulants journal November 2013
Destruction of chemical warfare agents using metal–organic frameworks journal March 2015
Light-Harvesting Metal–Organic Frameworks (MOFs) Efficient Strut-to-Strut Energy Transfer in Bodipy and Porphyrin-Based MOFs journal October 2011
Metal–organic framework materials for light-harvesting and energy transfer journal January 2015
Small-Molecule Adsorption in Open-Site Metal–Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design journal January 2015
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks journal September 2011
Transmetalation: routes to metal exchange within metal–organic frameworks journal January 2013
Beyond post-synthesis modification: evolution of metal–organic frameworks via building block replacement journal January 2014
Ti 3+ -, V 2+/3+ -, Cr 2+/3+ -, Mn 2+ -, and Fe 2+ -Substituted MOF-5 and Redox Reactivity in Cr- and Fe-MOF-5 journal August 2013
Lattice-imposed geometry in metal–organic frameworks: lacunary Zn4O clusters in MOF-5 serve as tripodal chelating ligands for Ni2+ journal January 2012
Characterization, adsorption properties, metal ion-exchange and crystal-to-crystal transformation of Cd3[(Cd4Cl)3(BTT)8(H2O)12]2 framework, where BTT3− = 1,3,5-benzenetristetrazolate journal January 2013
Study on the Reaction of Polymeric Zinc Ferrocenyl Carboxylate with Pb(II) or Cd(II) journal August 2009
Metal−Organic Frameworks with Exceptionally High Capacity for Storage of Carbon Dioxide at Room Temperature journal December 2005
Characterization and Comparison of the Performance of IRMOF-1, IRMOF-8, and IRMOF-10 for CO2 Adsorption in the Subcritical and Supercritical Regimes journal October 2012
Designing Near-Infrared and Visible Light Emitters by Postsynthetic Modification of Ln +3 -IRMOF-3: Postsynthetic Modification of Ln +3 -IRMOF-3 journal September 2014
Computational Study of CO2 Storage in Metal−Organic Frameworks journal January 2008
Enhancement of CO 2 /N 2 Mixture Separation Using the Thermodynamic Stepped Behavior of Adsorption in Metal−Organic Frameworks journal January 2011
Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba) journal January 2012
Design and synthesis of an exceptionally stable and highly porous metal-organic framework journal November 1999
Molecular Screening of Metal−Organic Frameworks for CO 2 Storage journal June 2008
Interpenetration, Porosity, and High-Pressure Gas Adsorption in Zn 4 O(2,6-naphthalene dicarboxylate) 3 journal June 2013
Effects of nitro-functionalization on the gas adsorption properties of isoreticular metal-organic framework-eight (IRMOF-8) journal September 2013
DREIDING: a generic force field for molecular simulations journal December 1990
CO 2 Adsorption in Fe 2 (dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations journal May 2014
Ab initio carbon capture in open-site metal–organic frameworks journal August 2012
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks journal March 2014
Carbon dioxide capture-related gas adsorption and separation in metal-organic frameworks journal August 2011
Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF journal September 2014
Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field journal July 2014
TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites journal November 2013
Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds journal December 2012
Transferable Potentials for Phase Equilibria. 9. Explicit Hydrogen Description of Benzene and Five-Membered and Six-Membered Heterocyclic Aromatic Compounds journal September 2007
Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes journal November 2004
Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols journal April 2001
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen journal July 2001
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
Extension of the Universal Force Field to Metal–Organic Frameworks journal January 2014
Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage journal January 2002
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal April 2008
Erratum: Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces [Phys. Rev. Lett. 100 , 136406 (2008)] journal January 2009
Conductive metal–organic frameworks and networks: fact or fantasy? journal January 2012
Engineering the Optical Response of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization journal July 2013
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials journal July 2010
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d
journal February 2012
Ab Initio Derived Force Fields for Predicting CO 2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu) journal June 2015
Rationale for mixing exact exchange with density functional approximations journal December 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model journal April 1999
Electronic structure calculations on workstation computers: The program system turbomole journal October 1989
Fully optimized contracted Gaussian basis sets for atoms Li to Kr journal August 1992
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
  • Eichkorn, Karin; Weigend, Florian; Treutler, Oliver
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244
journal October 1997
RI-MP2: first derivatives and global consistency journal October 1997
Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene journal May 2002
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy journal January 2005
Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods journal January 2008
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Comparative study of BSSE correction methods at DFT and MP2 levels of theory journal April 1998
Insights into the interactions of CO2 with amines: a DFT benchmark study journal January 2014
Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO 2 -benzene complex journal March 2014
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase journal January 1881
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble journal July 1987
Interpenetration of Metal Organic Frameworks for Carbon Dioxide Capture and Hydrogen Purification: Good or Bad? journal December 2012
The Behavior of Flexible MIL-53(Al) upon CH 4 and CO 2 Adsorption journal December 2010
Prediction of low occupancy sorption of alkanes in silicalite journal February 1990
Exploring the Formation of Multiple Layer Hydrates for a Complex Pharmaceutical Compound journal April 2009
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations journal February 2014
Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems journal May 2008
Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO 2 Affinity by Metal Substitution journal March 2012
Understanding CO 2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments journal August 2011
Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation journal June 2013
Ab Initio Study of the Adsorption of Small Molecules on Metal–Organic Frameworks with Oxo-centered Trimetallic Building Units: The Role of the Undercoordinated Metal Ion journal August 2015
Fe57 Mössbauer Effect and Magnetic Susceptibility of Hexavalent Iron Compounds; K2FeO4, SrFeO4 and BaFeO4 journal July 1970
Charge equilibration for molecular dynamics simulations journal April 1991
Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes journal November 2014
High-throughput computational screening of metal–organic frameworks journal January 2014

Similar Records

H2 Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure
Journal Article · Fri Jul 15 00:00:00 EDT 2016 · Materials · OSTI ID:2315005
Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Journal of Physical Chemistry. C · OSTI ID:2315005
+5 more
Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
Journal Article · Thu Aug 28 00:00:00 EDT 2014 · Chemical Science · OSTI ID:2315005
+14 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
adsorption
isotherms
metal organic frameworks
metals
molecular mechanics