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2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H2 on a metal surface within transition state…
Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the…
We describe a phenomenological model for molecular hydrogen formation suited for applications in galaxy formation simulations, which includes on-equilibrium formation of molecular hydrogen on dust and approximate treatment of both its…
Spectroscopy of hydrogen can be used for a search into physics beyond the Standard Model. Differences between the absorption spectra of H$_2$ as observed at high redshift and those measured in the laboratory can be interpreted in terms of…
Rapid evolution of sensor technology, advances in instrumentation, and progress in devising data-acquisition softwares/hardwares are providing vast amounts of data for various complex phenomena, ranging from those in atomospheric…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
As storage systems become increasingly heterogeneous and complex, it adds burdens on DBAs, causing suboptimal performance even after a lot of human efforts have been made. In addition, existing monitoring-based storage management by access…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…
Aims: The production of molecular hydrogen and its deuterated forms onto carbonaceous dust grains is investigated in detail. The goal of this study is to estimate the importance of the chemistry occuring on grain surfaces for the…
Large-scale storage technologies are crucial to balance consumption and intermittent production of renewable energy systems. One of these technologies can be developed by converting the excess energy into compressed air or hydrogen, i.e.,…
Hydrogen plays an important role in driving decarbonization within the current global energy landscape. As hydrogen infrastructures rapidly expand beyond their traditional applications, there is a need for comprehensive safety practices,…
Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
The development of active catalysts for hydrogen evolution reaction (HER) made from low-cost materials constitutes a crucial challenge in the utilization of hydrogen energy. Earth-abundant molybdenum disulfide (MoS$_2$) has been discovered…
Classical physical modelling with associated numerical simulation (model-based), and prognostic methods based on the analysis of large amounts of data (data-driven) are the two most common methods used for the mapping of complex physical…
The development of hydrogen infrastructures requires to reduce their costs. In this paper, we develop a multistage stochastic optimization model for the management of a hydrogen infrastructure which consists of an electrolyser, a compressor…
Layered transition metal hydroxides (LTMHs) with transition metal centers sandwiched between layers of coordinating hydroxide anions have attracted considerable interest for their potential in developing clean energy sources and storage…
The observable results for desorption kinetics by powder of metal hydride on the example of mangesium hydride are reproduced with the model formulated in terms of specific surface of powder. A volumetric measurement of hydrogen desorption…