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Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory.…
A temperature-pressure phase diagram has been generated through the study of hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d) level of theory. Possibility of hydrogen storage in an associated 3D functional material…
The intermittent nature of renewable energy resources such as wind and solar causes the energy supply to be less predictable leading to possible mismatches in the power network. To this end, hydrogen production and storage can provide a…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
In order to identify potential hydrogen storage materials, worldwide attention has been focused on hydrides with high gravimetric and volumetric capacity. Hydrogen is a unique element that possess positive, negative or neutral oxidation…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…
Transition-metal-based layered double hydroxides (TM-LDHs) nanosheets are promising electrocatalysts in the renewable electrochemical energy conversion system, which are regarded as alternatives to noble metal-based materials. In this…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
A reliable process for compressing hydrogen and for removing all contaminants is that of the metal hydride thermal compression. The use of metal hydride technology in hydrogen compression applications though, requires thorough structural…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
Borophene stands out among elemental two-dimensional materials due to its extraordinary physical properties, including structural polymorphism, strong anisotropy, metallicity, and the potential for phonon-mediated superconductivity.…
We study numerically nonlinear dynamics of several types of molecular systems composed of hydrogen-bonded chains placed inside carbon nanotubes with open edges. We demonstrate that carbon nanotubes provide a stabilization mechanism for…
Using Monte Carlo electronic transport simulations, coupled self-consistently with the Poisson equation for electrostatics, we explore the thermoelectric power factor of nanoengineered materials. These materials consist of alternating…
Electrostatically charged aerosol nanoparticles strongly attract surrounding polar gas molecules due to a charge-dipole interaction. In humid air, the substantial electrostatic attraction and acceleration of surrounding water vapour…
Green hydrogen can help to decarbonize parts of the transportation sector, but its power sector interactions are not well understood. It may contribute to integrating variable renewable energy sources if production is sufficiently flexible…
Half-Heusler (HH) alloys have attracted considerable interest as promising thermoelectric (TE) materials in the temperature range around 700 K and above, which is close to the temperature range of most industrial waste heat sources. The…
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
We report a versatile water-based method for transferring nanostructures onto surfaces of various shapes and compositions. The transfer occurs through the intercalation of a layer of water between a hydrophilic substrate and a hydrophobic…