Neutron spectroscopy study of the diffusivity of hydrogen in MoS2.

The diffusion of hydrogen adsorbed inside layered MoS2 crystals has been studied by means of quasi-elastic neutron scattering, neutron spin-echo spectroscopy, nuclear reaction analysis, and X-ray photoelectron spectroscopy. The neutron time-of-flight and neutron spin-echo measurements demonstrate fast diffusion of hydrogen molecules parallel to the basal planes of the two dimensional crystal planes. At room temperature and above, this intra-layer diffusion is of a similar speed to the surface diffusion that has been observed in earlier studies for hydrogen atoms on Pt surfaces. A significantly slower hydrogen diffusion was observed perpendicular to the basal planes using nuclear reaction analysis.

Microscopic Diffusion of Atomic Hydrogen and Water in HER Catalyst MoS2 Revealed by Neutron Scattering.

The design of novel and abundant catalytic materials for electrolysis is crucial for reaching carbon neutrality of the global energy system. A deliberate approach to catalyst design requires both theoretical and experimental knowledge not only of the target reactions but also of the supplementary mechanisms affecting the catalytic activity. In this study, we focus on the interplay of hydrogen mobility and reactivity in the hydrogen evolution reaction catalyst MoS2. We have studied the diffusion of atomic hydrogen and water by means of neutron and X-ray photoelectron spectroscopies combined with classical molecular dynamics simulations. The observed interaction of water with single-crystal MoS2 shows the possibility of intercalation within volume defects, where it can access edge sites of the material. Our surface studies also demonstrate that atomic hydrogen can be inserted into MoS2, where it then occupies various adsorption sites, possibly favoring defect vicinities. The motion of H atoms parallel to the layers of MoS2 is fast with D ≈ 1 × 10-9 m2/s at room temperature and exhibits Brownian diffusion behavior with little dependence on temperature, i.e., with a very low diffusion activation barrier.

Single crystals of undoped Li2WO4 and Li2W1-0.0125Mo0.0125O4: formation enthalpies, heat capacity in the temperature range 320-997 K.

The Li2WO4 single crystal was first grown by applying the Czochralski technique with weight control and low-temperature-gradients. A single crystal of Li2WO4 is one of the perspective materials for researching rare events. The heat capacity for a Li2W1-0.0125Mo0.0125O4 single crystal has been determined by DSC calorimetry in the temperature range 320-997 K for the first time. No anomalies in the heat capacity associated with phase transitions were found. The standard formation enthalpy for the Li2WO4 single crystal was studied using reaction calorimetry. It has been shown that the relation of standard formation enthalpies for Li2W1-xMoxO4 (x = 0.15-0) with function (1-x)W + xMo are close to linear, which allows one to predict the thermodynamic properties for single crystals with isotopes Li2W1861-0.0125Mo1000.0125O4 and Li2W186O4. It was shown that single crystals with isotopes are more thermodynamically stable than without isotopes.