相关论文: Simulation of electrochemical processes during oxy…
We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the…
The phase stability and equilibria of carbon dioxide is investigated from 125 -- 325K and 1 -- 10,000 atm using extensive molecular dynamics (MD) simulations and the Two-Phase Thermodynamics (2PT) method. We devise a direct approach for…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo…
The results of electronic structure calculations for the one-dimensional magnetic chain compound Ca3Co2O6 are presented. The calculations are based on density functional theory and the local density approximation and used the augmented…
Results of first principles augmented spherical wave electronic structure calculations for niobium dioxide are presented. Both metallic rutile and insulating low-temperature NbO2, which crystallizes in a distorted rutile structure, are…
Earth-abundant two-dimensional (2D) pristine transition metal dichalcogenides (TMDs) have emerged as a superlative class of materials for several applications in electronic devices, energy storage devices, gas sensing, etc., and they have…
Two-pulse correlation experiments performed using pulses of different intensities on Pd(111) with different CO coverages showed that the CO photodesorption probability depends on whether the strong or the weak pulse arrives first to the…
In the quest to increase battery performance, nanostructuring battery electrodes gives access to architectures with electrical conductivity and solid-state diffusion regimes not accessible with traditional electrodes based on aggregated…
Mirror twin boundary (MTB) brings unique 1D physics and properties into two-dimensional transition metal dichalcogenides (TMDCs), but they were rarely observed in non-Mo-based TMDCs. Herein, by post-growth Nb doping, high density 4|4E-W and…
The recent discovery of 2D superconductivity at the interface of BaPbO$_3$ (BPO) and BaBiO$_3$ (BBO) has motivated us to study in depth the electronic and structural properties and the relation between them in this particular…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
We investigate transport and magnetotransport properties of binary networks composed of superconducting (MgB2) and ferromagnetic (CrO2 or LSMO) nanoparticles. While for the LSMO/MgB2 system a single percolation threshold is observed, for…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…
Confinement strongly influences electrochemical systems, where structural control has enabled advances in nanofluidics, sensing, and energy storage. In electric double-layer capacitors (EDLCs), or supercapacitors, energy density is governed…
Electric double layer (EDL) formation underlies the functioning of supercapacitors and several other electrochemical technologies. Here, we study how the EDL formation near two flat blocking electrodes separated by $2L$ is affected by…
The electrochemical oxidation of carbon monoxide adsorbed (COad) on platinum-on-carbon electrodes was studied via a methodology in which pre-adsorbed CO was partially oxidized by applying potentiostatic pulses for certain durations. The…
A Poisson-Boltzmann approach is used to determine the double-layer integral and differential capacitances in a finite-length situation for an electrolytic cell. By means of simple analytical calculations, it is shown how these quantities…
Simultaneous $\chi^{2}$ analyses previously made for elastic scattering and fusion cross section data for the $^{6}$Li+$^{208}$Pb system is extended to the $^{7}$Li+$^{208}$Pb system at near-Coulomb-barrier energies based on the extended…
We use three dimensional magnetohydrodynamic (MHD) simulations to model the supernova remnant SN 1006. From our numerical results, we have carried out a polarization study, obtaining synthetic maps of the polarized intensity, the Stokes…