Related papers: Locally Spontaneous Dynamic Oxygen Migration on Bi…
Using the density functional theory calculations, we show that the oxygen functional groups exhibit unexpected spontaneously dynamic behaviors on the interior surface of single-walled carbon nanotubes (SWCNT). Two types of dynamic oxygen…
The dynamic covalent properties of graphene oxide (GO) are of fundamental interest to a broad range of scientific areas and technological applications. It remains a challenge to access the feasible dynamic reactions for reversibly…
Octa-penta graphene (OPG), a novel carbon allotrope characterized by its distinctive arrangement of pentagonal and octagonal rings, has garnered considerable attention due to its exceptional structure and functional properties. This study…
In strongly correlated oxides, heterointerfaces, manipulating the interaction, frustration, and discontinuity of lattice, charge, orbital, and spin degrees of freedom, generate new possibilities for next generation devices. In this study,…
Highly efficient oxygen active materials that react with, absorb, and transport oxygen is essential for fuel cells, electrolyzers and related applications. While vacancy mediated oxygen ion conductors have long been the focus of research,…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
Carbon, the fourth most abundant element in the Universe forms a metallic fluid with transient covalent bonds on melting. Its liquid-liquid phase transitions, intensely sought using simulations had been elusive. Here we use density…
Metal-support interfaces fundamentally govern the catalytic performance of heterogeneous systems through complex interactions. Here, utilizing operando transmission electron microscopy, we uncovered a type of looping metal-support…
Oxygen conductors and transporters are important to several consequential renewable energy technologies, including fuel cells and syngas production. Separately, monolayer transition metal dichalcogenides (TMDs) have demonstrated significant…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
Oxygen migration in silicon corresponds to an apparently simple jump between neighboring bridge sites. Yet, extensive theoretical calculations have so far produced conflicting results and have failed to provide a satisfactory account of the…
Magnetic skyrmions are localized, topologically protected spin-structures that have been proposed for storing or processing information due to their intriguing dynamical and transport properties. Important in terms of applications is the…
Manganites are technologically important materials, used widely as solid oxide fuel cell cathodes: they have also been shown to exhibit electroresistance. Oxygen bulk diffusion and surface exchange processes are critical for catalytic…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/C$_{\text{dia}}$) interfaces, respectively, were investigated within the framework…
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure…
The interaction of oxygen with cobalt and cobalt-based alloys has been a very important topic in the field of spintronics as it leads to enhanced orbital anisotropy and interfacial Dzyaloshinskii-Moriya interaction (DMI), which are crucial…
Oxygen migration in tantalum oxide, a promising next-generation storage material, is studied using in-operando x-ray absorption spectromicroscopy and is used to microphysically describe accelerated evolution of conduction channel and device…
Suspensions of motile microorganisms can spontaneously form large-scale fluid motion, known as bioconvection, characterized by dense downwelling plumes separated by broad upwelling regions. In this study, we investigate bioconvection in…