Related papers: N-functionalized Ti2C MXene as high-performance ad…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
We present a novel cold strontium atom source designed for quantum sensors. We optimized the deceleration process to capture a large velocity class of atoms emitted from an oven and achieved a compact and low-power setup capable of…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
The photothermal properties of MXenes originate from their high free electron concentration, which drives localized surface plasmon resonance (LSPR). However, their intrinsic electron concentration is limited by suboptimal d-orbital…
Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…
The humidity sensitivity of n-type strontium-hexaferrite semiconductors, X-type (Sr2Co2Fe28O46) and Z-type (Sr3Co2Fe24O41), are investigated at room temperature. The contact and reactions between water and material surface are demonstrated…
An ultrabroad absorber based on double-ring-shaped titanium nitride (TiN) nanoresonators, which can work in high temperatures, is proposed and numerically studied. The absorber with some optimal parameters exhibits an averaged absorption of…
Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…
The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the surface chemistry for expanding the property space of MXenes is…
Extensive density-functional calculations are performed for chemisorption of atoms in the three first periods (H, B, C, N, O, F, Al, Si, P, S, and Cl) on the polar TiC(111) surface. Calculations are also performed for O on TiC(001), for…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
2D materials are emerging as promising nanomaterials for applications in energy storage and catalysis. In the wet chemical synthesis of MXenes, these 2D transition metal carbides and nitrides are terminated with a variety of functional…
Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
Control of surface functionalization of MXenes holds great potential, and in particular, may lead to tuning of magnetic and electronic order in the recently reported magnetic Cr2TiC2Tx. Here, vacuum annealing experiments of Cr2TiC2Tx are…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
Extensive density-functional calculations on atomic chemisorption of H, B, C, N, O, F, Al, Si, P, S, and Cl on the polar TiC(111) and TiN(111) yield similar adsorption trends for the two surfaces: (i) pyramid-like adsorption-energy trends…
We present the first VLBI detection of HCN molecular absorption in the nearby active galactic nucleus NGC 1052. Utilizing the 1 milliarcsecond resolution achieved by the Korean VLBI Network, we have spatially resolved the HCN absorption…
MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc$_2$CX (X=N$_2$, ON, O$_2$) MXenes to act as the active anode materials in Na-ion based…