In the quest for quantum technologies, Molecular Magnetism is offering a variety of promising systems. Indeed, Molecular NanoMagnets (MNMs) can either be exploited as classical bits in high-density magnetic memories or as qubits for quantum information processing. One of the most important goals in the current research in this field is to reach a deep understanding of magnetic relaxation and...
Weak van der Waals interactions that bind together organic molecules in the solid state lie at the heart of many highly relevant scientific problems, from soot formation in the atmosphere to polymorphism in pharmaceutical compounds. Nonetheless, the effects of these forces on the structure and (especially) dynamics of molecular materials are not yet fully understood.
Another application of van...
Ammonium sulfate, a common garden fertiliser, displays a ferroelectric phase transition with a large entropy change whose origins have proved controversial. Understanding this will provide an important insight in to its barocaloric properties, and how these might be developed into future environmentally friendly cooling applications. Here we approach this question using quasielastic,...
The ability to control magnetic and electric properties is attractive for tailoring materials for devices, data storage and sensor technology. In magnetoelectric materials, these two degrees of freedom are closely linked and this makes them particularly interesting [1]. Here we study one such system, LiNi$_{1−x}$Fe$_x$PO$_4$, using magnetometry, polarized neutron diffraction, pyrocurrent...
Methanol holds an important role in the chemical manufacturing industry. Not only is it an important commodity on its own but, additionally, it can fulfil a role as a chemical vector and/or an energy vector. An example of methanol being actively used as a chemical vector is the methanol-to-hydrocarbon (MTH) reaction over zeolite catalysts. Methanol is readily available as a feedstock via...
Supported platinum nanoparticles are largely employed in industrial hydrogenation processes thanks to their great catalytic activity which, in turn, derives from their ability to activate and split the H2 molecules at the metal surface to form reactive hydride species. Albeit these systems were among the very first heterogeneous catalyst to be discovered and employed, many details about their...
The production of ethylene exceeds 200 million tons per year, consolidating this molecule as a critical feedstock material for petrochemical industry. A fundamental step for the application of this alkene in derivatives is its separation/ purification from ethane after being obtained by naphta or ethane steam cracking. The state of art method for such task is cryogenic distillation, one of the...
Energy conversion and storage devices as fuel cells or lithium-ion batteries contain an electrolyte to transport ions from the negative to the positive electrode. This electrolyte can be a salt-containing liquid as in state-of-the art Li-ion batteries, a polymer as in proton exchange membrane fuel cells and solid-state batteries, or inorganic conductors as oxides or glass ceramics. In all...
Defects and structural disorders are well recognized as crucial for the energy conversion process. However, the precise description of the types and concentrations of defects is an intriguing and complex challenge, requesting the combination of various advanced experimental in situ and post mortem methods such as laboratory- and synchrotron-based X-ray diffraction, neutron diffraction, X-ray...
Ethylene is an important raw material for the production of wide variety of polymers. However, this gas usually appears mixed with other components, as for instance ethane and purification to a single component is required. Nevertheless, the separation of these gases, which have similar properties, sizes and molecular structures is still challenging. In the case of ethylene, its separation...
The first neutron spin echo (NSE) instrument IN11 was in user operation for 40 years at ILL. The newest spin echo instrument WASP took the relay and just had its first full year of user operation. We will use this occasion to review how the design of the wide angle NSE spectrometers has developed over the years. Apart from WASP, most functioning NSE spectrometers use the basic IN11A design...
In the crystal structure of KDP (КH2PO4) the phosphate tetrahedra are linked together by a net of O-H-O hydrogen bonds. At ambient pressure and temperature protons are disordered in a two-minimum potential along the bonds. At a temperature of 123 K a ferroelectric phase transition takes place related to the locking of protons in one of these two energy minima. We used inelastic neutron...
The demand for energy storage is expected to increase dramatically due to the introduction of electric vehicles and the need for load levelling in the wind, tidal and solar renewables industries. The scarcity of lithium together with issues over supply from remote or politically sensitive areas, has led to concerns over cost. Sodium-ion batteries are a particularly attractive alternative for...
Over the past two decades, the study of solid oxide electrolytes and their usage in various technological applications, such as batteries, chemical sensors, and fuel cells has developed into an extremely important field within materials science research. This development is driven by the need for cleaner and more sustainable sources of energy, which is one of the grand challenges in the 21st...
composite polymer membranes made out of vertically aligned carbon nanotube (CNT) forests. As this system shows no tortuosity and no friction at the electrolyte / CNT interface, the transport properties within the pore system (the interior of the CNTs) are expected to be tremendously enhanced. We actually have recently shown1 that, compared to the bulk situation, such 1D CNT nanometric...
Solid state nuclear magnetic resonance spectroscopy (ss-NMR) is a very powerful technique for the investigation of all kind of solid materials, including pharmaceuticals, soils, organics, polymers, cements, ceramics or batteries among others. NMR spectroscopy provides evidence at an atomic level on the local environment of the nuclei difficult to obtain by other techniques.
Ss-NMR has been...
Hydrogen storage technologies play an important and crucial role in the so-called “hydrogen economy”. However, clay minerals have poorly been studied for this purpose, while they possess valuable properties (stability, low cost, green material) to be exploited in this domain.
We have recently studied H2 adsorption on synthetic smectite, specifically laponite and its gel (before hydrothermal...
We report a joint experimental and computational characterization of the adsorption process of toxic gases, such as CO, CO2 and SO2[1] in Hofmann-type clathrates with formula {Fe(pz)[MII(CN)4]} (M = metal, pz = pyrazine). These metal-organic frameworks have a 2D layered structure where Fe centers are connected through cyanide ligands to an open-metal site MII, typically Pd, Pt or Ni, offering...
Gas hydrates are crystalline structures consisting of cages resulting from the hydrogen bonding of water molecules (host) enclosing relatively small gas molecules (guest), such as hydrogen, methane and other small hydrocarbons [1]. Gas hydrates occur naturally on continental margins and in the permafrost region where the pressure and temperature conditions are favorable for hydrate formation...
The lattice thermal conductivity of many different materials is displaying a ‘glass like behavior’ [1], with a relatively small value of the lattice thermal conductivity at ambient temperature and an almost independent temperature dependence in the range 20 to 300 K. This is the case for disordered crystals [1], for clathrates [2], but also for aperiodic crystals [3] such as the icosahedral...
In this work, following our previous work on molybdate glasses, we employ a combination of neutron diffraction and neutron Compton scattering, augmented by ab initio harmonic lattice dynamics and Reverse Monte Carlo modelling to characterise the force-constant disorder in the tungsten oxidebased glasses. Specifically, we discuss the correlations between the average interatomic force constant...
Organometal Halide Perovskites (OHPs) have emerged as a prospective class of materials holding great promises for efficient conversion of solar energy. While understanding their atomic structure and dynamics is critical to rationalize their exceptional photovoltaic performance and improve their environmental and operational stability, this task remains a formidable challenge for both...
Recently, BaTiO3(BT)-based compounds have received much attention as Pb-free piezo-electric materials. It has been reported that Ca-doping is effective in enhancing the piezo-electric performance of BT, which was confirmed in several compounds such as (Ba, Ca)(Zr, Ti)O3, (Ba, Ca)(Sn, Ti)O3, and (Ba, Ca)(Hf, Ti)O3 [1]. Therefore, it is important to investigate the effect of Ca-doping on the...
