Related papers: Amorphous carbon a promising material for sodium i…
Atomic cells made by anodically bonding silicon and borosilicate glasses are widely used in atomic devices. One inherent problem in these cells is that the silicon material blocks beams with wavelengths shorter than 1000 nm, which limits…
The performance of lithium and sodium ion batteries relies notably on the accessibility to carbon electrodes of controllable porous structure and chemical composition. This work reports a facile synthesis of well-defined porous N-doped…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
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…
Nanoporous graphitic carbon membranes with defined chemical composition and pore architecture are novel nanomaterials that are actively pursued. Compared to easy-to-make porous carbon powders that dominate the porous carbon research and…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
Porous nanocarbon materials are seen as potential excellent materials for hydrogen storage due to their high surface area, excellent cycling stability and favorable kinetics. This study employs Density Functional Theory (DFT) simulations to…
Recently "carbon ene-yne" (CEY), a novel full carbon two-dimensional (2D) material was successfully synthesized by the solvent-phase reaction. Motivated by this experimental effort, we conducted extensive first-principles density functional…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Theoretical studies of penetration of various alkali atoms (Li, Na, Rb, Cs) throughout graphene membrane grown on silicon carbide substrate are reported and compared with recent experimental results. Results of first principles modeling…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
It is well known that graphite has a low capacity for Na but a high capacity for other alkali metals. The growing interest in alternative cation batteries beyond Li makes it particularly important to elucidate the origin of this behavior,…
Because of their unique structure, it has been proposed that carbon nanotube ropes may well provide an ideal container for the storage of molecular hydrogen. Indeed, there has been some experimental evidence of enhanced hydrogen uptake in…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
The Zintl-Klemm concept has long been used to explain and predict the bonding, and thereby the structures, of crystalline solid-state materials. We apply this concept to the amorphous state, examining as an example the diverse disordered…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Results of first principles modelling of interactions graphene and graphite with iron impurities predict the colossal difference between these two carbon allotropes. Insertion of the iron atoms between the planes of graphite is much more…
Spatially-resolved neutron powder diffraction with gauge volume 2x2x20 mm3 has been applied to probe the lithium concentration in the graphite anode of different Li-ion cells of 18650-type in situ in charged state. Structural studies…