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Journal ArticleDOI

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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nPore Space Partition of Metal-Organic Frameworks for Gas Storage and Separation

TL;DR: Pore space partition (PSP) concept is a synthetic design concept and can also serve as a structure analysis method useful for next-step synthetic planning and execution as discussed by the authors , which is no less effective for making large pore materials, but the growing importance of small-molecule gas storage and separation for green-energy applications provides impetus for developing small-pore materials for which PSP strategy is uniquely suited.
Journal ArticleDOI

Bistable Dynamic Coordination Polymer Showing Reversible Structural and Functional Transformations

TL;DR: A bistable dynamic coordination polymer having a two-dimensional (2D) zigzag sheet structure is synthesized solvothermally and exhibits guest specific reversible structural transformations accompanying reversible changes in physical properties driven by inherent flexibility and transformability.
Journal ArticleDOI

Development of Ion-Conductive and Vapoluminescent Porous Coordination Polymers Composed of Ruthenium(II) Metalloligand.

TL;DR: Two new porous coordination polymers (PCPs) are synthesized that are isomorphous with the previously reported PCP La7-Ru4 and exhibit vapochromic luminescence associated with water vapor adsorption/desorption, arising from the 3MLCT emission of [4Ru].
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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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.
Journal ArticleDOI

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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