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s Listed in alphabetical order of first author's name Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separations and Chemical Conversions Peng Bai, Chris Knight, Michael W. Deem, Michael Tsapatsis, and J. Ilja Siepmann Departments of Chemistry and of Chemical Engineering and Materials Science and Chemical Theory Center, University of Minnesota Leadership Computing Faci...
Much attention has recently been focused on soft porous crystals, a fascinating subclass of metal−organic frameworks that behave in a remarkable stimuliresponsive fashion, presenting structural changes of large amplitude in response to guest adsorption, mechanical pressure, or variations in temperature. In this Perspective, we summarize the recently developed thermodynamic and mechanical theore...
In recent years, perovskite solar cells (PSCs) have attracted much attention because of their high energy conversion efficiency, low cost, and simple preparation process. Up to now, the photoelectric efficiency has been increased from 3.8% 25.5%. Metal–organic skeleton-derived metal oxides composites (MOFs) are widely considered for application in PSCs due flat charge/discharge potential platea...
The use of hydrogen as a future energy carrier is an essential part of future energy strategies; however, application as an energy carrier in vehicles and portable electronics is limited by problems with hydrogen storage.1 Two major strategies being pursued toward hydrogen storage for fuel cell applications are dissociative adsorption (DA) and associated adsorption (AA) of hydrogen. DA is the m...
The 1990s saw a quest towards synthesizing modular porous materials from metal-containing linker groups and organic molecule struts. The idea, perhaps in analogy to the spools and sticks of the popular “Tinkertoy” sets, was to use molecular linkers with multiple chelating sites and molecular struts of different lengths to generate porous solid materials with custom-designed pore sizes and shape...
The long, linear cobalt(III) bis(dicarbollide)based bis(isophthalic acid) anion was synthesized as a tetraphenylphosphonium salt in five steps from 8-iodo-closo1,2-C2B10H11. The solvothermal reaction between the anionic bis(isophthalic acid) linker and copper(II) nitrate in acidified DMF yielded single crystals. Despite the tendency for copper(II) and analogous linear tetraacids to form members...
The Raman spectra of H2 and D2 adsorbed on metal–organic framework-5 at various pressures (H2: 12.8 and 30.3 bar; D2: 2.2– 24.5 bar) and temperatures (H2: 298 K; D2: 40–300 K) have been recorded. The shifts observed in the vibrational modes of the gases indicate that physisorption is responsible for the attractive interactions between the gas and the framework; these interactions are larger wit...
•MOFs containing [2]rotaxane molecular shuttle ligands•Solvent-assisted linker exchange to access highly crystalline MOFs•Co-ligands dictate the translational position of rotaxane macrocycle•2H solid-state NMR reveals interaction two dynamic components Molecular rotors, motors, and mechanically interlocked molecules are all that can be utilized assemble more complex machines. In order do this m...
The effect of light metal (M = Li, Be, Mg, and Al) decoration on the stability of metal organic framework MOF-5 and its hydrogen adsorption is investigated by ab initio and periodic density functional theory (DFT) calculations by employing models of the form BDC:M2:nH2 and MOF-5:M2:nH2, where BDC stands for the benzenedicarboxylate organic linker and MOF5 represents the primitive unit cell. The...
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