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Highly controlled acetylene accommodation in a metal–organic microporous material

TLDR
High levels of selective sorption of acetylene molecules as compared to a very similar molecule, carbon dioxide, onto the functionalized surface of a MOM are reported.
Abstract
Metal-organic microporous materials (MOMs) have attracted wide scientific attention owing to their unusual structure and properties, as well as commercial interest due to their potential applications in storage, separation and heterogeneous catalysis. One of the advantages of MOMs compared to other microporous materials, such as activated carbons, is their ability to exhibit a variety of pore surface properties such as hydrophilicity and chirality, as a result of the controlled incorporation of organic functional groups into the pore walls. This capability means that the pore surfaces of MOMs could be designed to adsorb specific molecules; but few design strategies for the adsorption of small molecules have been established so far. Here we report high levels of selective sorption of acetylene molecules as compared to a very similar molecule, carbon dioxide, onto the functionalized surface of a MOM. The acetylene molecules are held at a periodic distance from one another by hydrogen bonding between two non-coordinated oxygen atoms in the nanoscale pore wall of the MOM and the two hydrogen atoms of the acetylene molecule. This permits the stable storage of acetylene at a density 200 times the safe compression limit of free acetylene at room temperature.

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Three-dimensional porous coordination polymer functionalized with amide groups based on tridentate ligand: selective sorption and catalysis.

TL;DR: The highly ordered amide groups in the channels play an important role in the interaction with the guest molecules, which was confirmed by thermogravimetric analysis, adsorption/desorption measurements, and X-ray crystallography.
Journal ArticleDOI

Applicability of the BET method for determining surface areas of microporous metal-organic frameworks.

TL;DR: Grand canonical Monte Carlo simulations were used to predict adsorption isotherms for nitrogen in a series of MOFs to test the applicability of the BET theory for obtaining surface areas of microporous MOFs, and the results provide a strong validation that the bet theory can be used to obtain surface areasof MOFs.
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Chemistry of coordination space of porous coordination polymers

TL;DR: In this article, the coordination space is defined as the space where the coordination bond plays an important role in the formation of the spatial structures and where various physical properties are exhibited, and the coordination spaces provided by porous coordination polymers, and their uniqueness is illustrated with current representative results.
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Direct Observation and Quantification of CO2 Binding Within an Amine-Functionalized Nanoporous Solid

TL;DR: Crystallographic resolution of bound carbon dioxide in a porous solid validates methods of theoretically predicting binding behavior and bodes well for the theory-aided development of amine-based CO2 sorbents.
References
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Journal ArticleDOI

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Special points for brillouin-zone integrations

TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.

TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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Functional porous coordination polymers.

TL;DR: The aim is to present the state of the art chemistry and physics of and in the micropores of porous coordination polymers, and the next generation of porous functions based on dynamic crystal transformations caused by guest molecules or physical stimuli.
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Reticular synthesis and the design of new materials

TL;DR: This work has shown that highly porous frameworks held together by strong metal–oxygen–carbon bonds and with exceptionally large surface area and capacity for gas storage have been prepared and their pore metrics systematically varied and functionalized.
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