Publication
The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials
Related publications (50)
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)
Metal-organic frameworks (MOFs) are versatile nanoporous materials that have gained significant interest as low heat capacity, high selectivity sorbents for CO2 capture applications. Large-scale atomistic simulations for identifying high-performance MOFs a ...
Amer Chemical Soc2015What Are the Best Materials To Separate a Xenon/Krypton Mixture?
Berend Smit, Cory Matthew Simon, Rocio Mercado, Sondre Kvalvag Schnell
Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure-property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in th ...
American Chemical Society2015Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations
Six metal-org. frameworks of the M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn; dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate) structure type bind carbon monoxide reversibly and at high capacity. IR spectra indicate that, upon coordination of CO to the divalent m ...
2014Gas separations in metal-organic frameworks
Owing to their high surface areas, tunable pore dimensions, and adjustable surface functionality, metal-org. frameworks (MOFs) can offer advantages for a variety of gas storage and gas sepn. applications. In an effort to help curb greenhouse gas emissions ...
American Chemical Society2014Effects of exposed metal cations on high pressure hydrogen storage in metal-organic frameworks
Hydrogen is often regarded as a viable clean burning alternative to our current petroleum based fuel sources as a result of its high gravimetric energy d. and renewable nature. Furthermore, H2 has received significant attention as a transportation fuel. A ...
American Chemical Society2014Evaluating different classes of porous materials for carbon capture
Berend Smit, Johanna Maria Huck
Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to ef ...
Royal Soc Chemistry2014Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)
Berend Smit, Wendy Lee Queen, Miguel Gonzalez
Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M-2(dobdc) (dobdc(4-) = 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in situ structural studies to ident ...
Royal Soc Chemistry2014Metal-organic frameworks for on-board storage of hydrogen and natural gas
Wendy Lee Queen, Miguel Gonzalez
Materials exhibiting reversible hydrogen adsorption with high gravimetric and volumetric capacities are sought for use in on-board storage systems of hydrogen fuel cell-powered vehicles. Microporous metal-org. frameworks with high internal surface areas ha ...
American Chemical Society2014Unveiling molecular level detail of CO2 adsorption in several extensive families of metal-organic frameworks
The article discussed on unveiling mol. level detail of carbon dioxide adsorption in several extensive families of metal-org. frameworks. ...
2014Methane storage capabilities of diamond analogues
Methane can be an alternative fuel for vehicular usage provided that new porous materials are developed for its efficient adsorption-based storage. Herein, we search for materials for this application within the family of diamond analogues. We used density ...
2013