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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…
Damped Lyman-$\alpha$ absorbers (DLAs) with molecular hydrogen have been probed in detail through both spectroscopic observations and numerical modelling. However, such H$_2$ absorbers are quite sparse at very high redshifts. We identify…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Efficient and high capacity storage materials are indispensable for a hydrogen-based economy. In silico tools can accelerate the process of discovery of new adsorbent materials with optimal hydrogen adsorption enthalpies. Density functional…
The structure of the electrical double layer (EDL) formed near graphene in aqueous environments strongly impacts its performance for a plethora of applications, including capacitive deionization. In particular, adsorption and organization…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
While hydrogen-rich materials have been demonstrated to exhibit high T$_c$ superconductivity at high pressures, there is an ongoing search for ternary and quaternary hydrides that achieve such high critical temperatures at much lower…
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its…
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
The excellent electronic and mechanical properties of graphene allow it to sustain very large currents, enabling its incandescence through Joule heating in suspended devices. Although interesting scientifically and promising…
LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…
The advances in the mass scale manufacturing of microscale energy storage devices via inkjet printing rely on the development of high-quality printable ink. The earth-abundant, non-toxic carbon materials such as graphene, carbon nanotube…
I present a review of both experimental and theoretical studies performed during the recent three years, which deal with the physical properties and possible applications of graphene placed on ferroelectric (organic or Pb(ZrxTi1-x)O3 (PZT)…
Room temperature superconductivity remains elusive, and hydrogen-base compounds despite remarkable transition temperatures(Tc) typically require extreme pressures that hinder application. To accelerate discovery under moderate pressures, an…
Hydrogen isotope (HI) retention poses a key issue for tungsten (W)-based plasma-facing materials (PFMs) in fusion devices, where microstructures such as dislocations (DLs) and grain boundaries (GBs) play a dominant role. Existing…
Heterostructures prepared from graphene and fluorographene (FG) using the technology of 2D printing on solid and flexible substrates were fabricated and studied. Excellent stability of printed graphene layers and, to a lesser degree,…
The development of radiation-tolerant materials capable of maintaining structural, electrical, and thermal stability in extreme, radiation-rich environments remains a critical challenge in materials science. In this work, the effects of 60…
The low Galactic halo is enveloped by a sheath of ionized, low-metallicity gas, which can provide a substantial (1 M_sun/yr) cooling inflow to replenish star formation in the disk. Using absorption spectra from the HST and FUSE toward 37…