Transformation of a Chiral Nanoporous Bimetallic Cyano-Bridged Framework Triggered by Dehydration/Rehydration

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A detailed investigation of Ba2MnGe2O7 was performed in its low-temperature magnetoelectric state combining neutron diffraction with magnetization measurements on single crystals. In the paramagnetic state at 10 K, polarized neutron diffraction was applied ...

We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

The main objective of this PhD thesis is to link the atomic scale structure to the catalytic properties of self-assembled nanostructures. The growth and characterization of these nanostructures was carried out in an ultra-high vacuum (UHV) chamber initiall ...

Potassium chromium jarosite, KCr3(OH)(6)(SO4)(2) (Cr-jarosite), is considered a promising candidate to display spin liquid behavior due to the strong magnetic frustration imposed by the crystal structure. However, the ground state magnetic properties have ...

Electrocatalysts play an important part on the route towards environmental friendly energy sources. They support modern technologies like fuel cells to move further away from the utilization of fossil fuels and the resulting CO2 emission into our atmospher ...

Metal-Organic Frameworks (MOFs) are a class of porous materials that are applicable in many energy and environmentally relevant areas, due to their unique features including unprecedented internal surface areas and easy chemical tunability. Gas separation ...

In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

Iron(II) cage complexes with terminal 4-pyridyl groups can be incorporated in metal-organic frameworks (MOFs) via solvent-assisted ligand exchange (SALE). Paddle -wheeled MOFs with N,N'-di-4-pyridylnaphthalenete-tracarboxydiimide pillars were used as start ...

The electrochemical reduction of CO2 to ethylene provides a carbon-neutral avenue for the conversion of CO2 to value-added fuels and feedstocks, so contributing to the storage of intermittent renewable electricity. The exploration of efficient electrocatal ...

A chromium(II)-based metal-organic framework Cr-3(Cr4Cl)(3)(BTT)(8) (Cr-BTT; BTT3 = 1,3,5-benzenetristetrazolate), featuring coordinatively unsaturated, redox-active Cr2+ cation sites, was synthesized and investigated for potential applications in H-2 ...

Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure ...

Metal-organic frameworks are of interest in a number of host-guest applications. However, their weak coordination bonding often leads to instability in aqueous environments, particularly at extreme pH, and hence, is a challenging topic in the field. In thi ...

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

Metal–organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold pose a considerable challenge ...

The effect of the micropore structure of activated carbon fibers (ACFs) on the adsorption of toluene at low concentration (10-80 ppmv) was studied over two types of ACFs. Both adsorbents presented similar surface chemistry but different porous structure: o ...

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

The self-assembly of a single layer of organic molecules on a substrate is a powerful strategy to modify surfaces and interfacial properties. Thiolates, silanes, phosphonates and carboxylates are widely used head-groups to link organic molecules to specifi ...

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 ...

Transformation of a Chiral Nanoporous Bimetallic Cyano-Bridged Framework Triggered by Dehydration/Rehydration

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Magnetic structure of the magnetoelectric material Ba2MnGe2O7

Magnetic structure of the two-dimensional XY antiferromagnet Sr2CoSi2O7 studied using single-crystal neutron diffraction

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

An Experimental Setup for Heterogeneous Catalysis on Atomically Defined Metal Nanostructures

Structural characterization and magnetic properties of chromium jarosite KCr3(OD)(6)(SO4)(2)

Molecular Engineering of Electrode Surfaces for Electrocatalysis

Characterization of metal organic frameworks of interest for gas adsorption/separation applications

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Incorporation of Clathrochelate-Based Metalloligands in Metal-Organic Frameworks by Solvent-Assisted Ligand Exchange

Metal-organic framework derived copper catalysts for CO2 to ethylene conversion

Hydrogen Storage and Selective, Reversible O-2 Adsorption in a Metal-Organic Framework with Open Chromium(II) Sites

An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

A new post-synthetic polymerization strategy makes metal-organic frameworks more stable

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Activated carbon fibers for efficient VOC removal from diluted streams: the role of surface morphology

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Halogen-bond driven self-assembly of perfluorocarbon monolayers on silicon nitride

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)