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This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges…
The capture and storage of CO2, a major component of greenhouse gases, are crucial steps that can positively impact the global carbon balance. The capture of CO2 has been difficult due to its extremely high stability. In this study, we…
Novel bis(biphenyl)-capped polyynes have been synthesized to investigate the modulation of the electronic and optical properties of sp-hybridized carbon-atom wires (CAWs) capped with {\pi}-conjugated $sp^{2}$ endgroups. Raman and Surface…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
The hydrogen-methane compound (H_2)_4CH_4---or for short H4M---is one of the most promising hydrogen-storage materials. This van der Waals compound is extremely rich in molecular hydrogen: 33.3 mass%, not including the hydrogen bound in…
We report the production and characterization of a form of amorphous carbon films with sp/sp2 hybridization (atomic fraction of sp hybridized species > 20%) where the predominant sp bonding appears to be (=C=C=)n cumulene. Vibrational and…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…
Current supercapacitors present several distinct limitations that severely inhibit the efficiency, power, and electrical capacitance of energy storage devices. Supercapacitors present an exciting prospect that has countless applications in…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
Titanium diboride (TiB2) is a low-density refractory material belonging to the family of ultra-high temperature ceramics (UHTCs). This paper reports on the production and microstructural and optical characterization of nearly fully dense…
We describe one-dimensional photonic crystals that support a guided mode suitable for atom trapping within a unit cell, as well as a second probe mode with strong atom-photon interactions. A new hybrid trap is analyzed that combines optical…
On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the…
We report the experimental and theoretical investigation of the growth and of the structure of large carbon clusters produced in a supersonic expansion by a pulsed microplasma source. The absence of a significant thermal annealing during…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
We apply a novel chemical capacitor setup to facilitate metallization of ionic hydrides, LiH and MgH2. It turns out that the amount of holes doped to a single layer of these materials may reach 0.72 per H atom without structure collapse;…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…