increasing the stability of mg2 dobpdc metal organic framework in air through solvent removal

A simple way to increase MOFs stability in air? Solvent removal. Counterintuitive? No, it is not. The condensation of water is delayed by removing all the solvent (polar) molecules from the pores

Influence of First and Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C–H Bond Activation in Methane

Divalent iron sites in tri-iron oxo-centered metal nodes in metal–organic frameworks (MOFs) catalyze light alkane oxidation. The first two steps of the reaction sequence, which are also the most en..

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Highly correlated systems, in particular those that include transition metals, are ubiquitous in catalysis. The significant static correlation found in such systems is often poorly accounted for using Kohn Sham density functional theory methods, as they are single determinantal in nature. Applications to catalysis of more rigorous and appropriate multiconfigurational methods have been reported in select instances, but their use remains rare. We discuss obstacles that hinder the routine application of multireference (MR) wave function theoretical calculations to catalytic systems and the current state of the art with respect to removing those obstacles

X‐ray and Synchrotron FTIR Studies of Partially Decomposed Magnesium Borohydride

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Introduction to hybrid pores for CO2 technologies

Petra Ágota Szilágyi, Jenny G. Vitillo and Gavin A. Craig introduce the Materials Advances themed collection on hybrid pores for CO2 technologies

Spectroscopic and adsorptive studies of a thermally robust pyrazolato-based PCP

The pyrazolato-based PCP [Ni8(OH)4(OH2)2(PBP)6] (NiPBP, H2PBP = 4,4\u2019-bis(1H-pyrazol-4-yl)biphenyl), whose 3-D architecture is built upon octametallic hydroxo clusters reciprocally connected by the organic spaces, is a very promising candidate for gas adsorption applications, owing to its remarkable thermal stability (up to 400 \ub0C in air) and its high void volume (70%). As such, NiPBP was selected as a proof-of-concept material to demonstrate how an optimized set of solid state techniques can concur to create a comprehensive and coherent picture, relating (average and local) structural features to adsorptive properties. To this aim, the response of NiPBP toward different gases, retrieved by gas adsorption measurements (N2 at 77 K, in the low pressure region; H2 at 77 K, in the high pressure region), was explained in terms of local-level details, as emerged by coupling electronic, X-ray (absorption and emission), and variable temperature IR spectroscopy