Related papers: Combinatorial Search for Optimal Hydrogen-Storage …
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R. Koshoji \textit{et al.}, Phys. Rev. E \textbf{104}, 024101…
Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part…
We describe a set-up for studying adsorption of helium in silica aerogels, where the adsorbed amount is easily and precisely controlled by varying the temperature of a gas reservoir between 80 K and 180 K. We present validation experiments…
Materials with very low DC magnetic susceptibility have many scientific applications. To our knowledge however, relatively little research has been conducted with the goal to produce a totally nonmagnetic material. This phrase in our case…
We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…
The incorporation of carbon nanotubes (CNTs) within polymer hosts offers a great platform for the development of advanced thermoelectric (TE) composite materials. Over the years, several CNT/polymer composite formulations have been…
Superconducting resonators used in millimeter-submillimeter astronomy would greatly benefit from deposited dielectrics with a small dielectric loss. We deposited hydrogenated amorphous silicon films using plasma-enhanced chemical vapor…
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…
As renewable energy is becoming a critical energy source to meet the global demand, electrochemical energy storage devices become indispensable for the efficient energy storage and reliable supply. The electrode material is the key factor…
Infinite-layer nickelate superconductors have recently been discovered to share both similarities and differences with cuprate superconductors. Notably, the incorporation of hydrogen (H) through topotactic reduction has been found to play a…
Selective removal of heavy metals from water is a complex topic. We present a theoretical computational approach, supported by experimental evidences, to design a functionalized nanomaterial that is able to selectively capture metallic ions…
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions…
Nanopapers based on graphene and related materials were recently proposed for application in heat spreader applications. To overcome typical limitations in brittleness of such materials, this work addressed the combination of graphite…
Frictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this paper, metal-on-polymer contact was…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
Inspired by the cellular design of plant tissue, we present a new approach to make versatile, tough, highly water-swelling composites. We embed highly swelling hydrogel particles inside tough, water-permeable, elastomeric matrices. The…
The dipole force components in nano-sized metal hydrides are quantitatively determined with curvature and x-ray diffraction measurements. Ab-initio density functional theory is used to calculate the dipole components and the symmetry of the…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…