Showing papers in "Chemical Physics in 2022"

TL;DR: In this article, the performance of the as-prepared Z-scheme Bi2O3/Bi2WO6 photocatalyst under visible light was investigated and the results showed that the composite exhibited evidently enhanced photocatalytic performace compared with uniphase material.

TL;DR: In this paper , the performance of the as-prepared Z-scheme Bi 2 O 3 /Bi 2 WO 6 photocatalyst under visible light was investigated and the results showed that the composite exhibited evidently enhanced photocatalytic performace compared with uniphase material.

TL;DR: In this paper , a co-precipitation method was used for the preparation of CeO 2 , Fe-doped and glucose-capped CeO 2 nanoparticles with crystallite sizes between 31.1 and 45.03 nm, and the formation of absorption bands was identified by FT-IR analysis between 400 and 4000 cm −1 .

TL;DR: In this article , a Co3O4 nanowires array with different valence metal-cations-doping (Zn, In and Sn) was synthesized by nanocasting method.

TL;DR: In this article, the authors systematically investigated the electronic and optical properties of Janus In2SeTe and its potential applications on optoelectronic and photovoltaic devices through first-principles calculations.

TL;DR: In this paper , the improved generalized Pöschl-Teller oscillator was used to predict molar Gibbs free energy and specific heat capacity at constant pressure for ground-state Br 2 , Cl 2 diatomic molecules and CO gaseous molecule.

TL;DR: In this article , the phase purity, structural characteristics and chemical bonding of the samples were analyzed by x-ray diffraction (XRD), Fourier Transform Infrared (FT-IR) analyses.

TL;DR: In this paper, the phase purity, structural characteristics and chemical bonding of the samples were analyzed by x-ray diffraction (XRD), Fourier Transform Infrared (FT-IR) analyses.

TL;DR: In this paper , a theoretical investigation on the persistent orbital charge-currents (cc) and induced magnetic field (imf) of Li and Na atom compressed by spherical confinement, embedded in a quantum plasma was carried out.

TL;DR: In this paper , the Gaussian process regression model is used to predict oxygen ionic conductivities for ABO3 perovskites based on atomic properties that are derived from electronegativities and ionic radii of alloying elements.

TL;DR: In this article , the effect of different dopant atoms (Cr, Ni, Al, C, Si, O and S) on the sensing capacity of boron nitride nanosheets (BNNs) towards NO 2 gas is reported.

TL;DR: In this article , the influence of Mg2+ doping on hydration activity of kaolinite surface was investigated using density functional theory (DFT) method, and the results showed that the influence was mainly due to hydrogen bonding and electrostatic attraction.

TL;DR: In this article , a direct Z-scheme heterojunction rutile-TiO2/g-C3N4 photocatalyst was constructed by a simple solid grinding method.

TL;DR: In this paper , the authors explore the two dimensional, unsteady and incompressible squeezed Maxwell fluid flows between infinite parallel plates in a permeable medium, and apply the similarity transformation to transform the governing equations into ODEs which are solved by BVP4C method.

TL;DR: In this paper , the relation between ion vacancy mobility and hysteresis of perovskite solar cells was investigated by computer simulation and it was shown that the regime of scan rate where the hystresis shows up moves towards a higher value with increasing mobility of ion vacancy.

TL;DR: In this paper , a novel strategy for the fabrication of boron (B) and nitrogen (N)-co-doped CQDs (B/N-CQDs) by a simple yet facile hydrothermal method was proposed.

TL;DR: In this paper , the structural firmness of ε-antimonene nanosheet (ε-SbNS) was validated with the support of formation energy, phonon band spectrum, and elastic constants.

TL;DR: In this article, the relation between ion vacancy mobility and hysteresis of perovskite solar cells was investigated by computer simulation and it was shown that the regime of scan rate where the hystresis shows up moves towards a higher value with increasing mobility of ion vacancy.

TL;DR: In this paper , a modification of Bi2Zr2O7: Sm3+ (BZOS) Nanocomposites with surface functionalization by using bovine serum albumin (BSA) dispersed into the poly vinyl alcohol (PVA) polymer matrix (PM) was reported.

TL;DR: In this paper, the vibrational spectral properties of the O-D stretch modes in hydrogen-bonding liquids, water, methanol, and ethanol were calculated using the wavelet transform of classical trajectories.

TL;DR: In this article , the structural and electronic properties of square-octagon antimonene nanosheet (SbNS) were investigated and the energy band gap of SbNS was measured as 0.814 eV.

TL;DR: In this paper , the features of Agrawal axisymmetric flow induced by hybrid nanofluid with motile microorganisms past a porous moving disk with zero mass flux were investigated.

TL;DR: In this article , the vibrational spectral properties of the O-D stretch modes in hydrogen-bonding liquids, water, methanol, and ethanol were calculated using the wavelet transform of classical trajectories.

TL;DR: In this paper , the presence of Ag2+ with Ag+ improves the catalytic activity of a ceria solids with 1 and 4 wt% Ag and showed a better catalytic performance compared to the other solids.

TL;DR: In this article , the hierarchical flower-like microspheres clustered by ZnO porous nanosheets are obtained by calcination of precursor zinc carbonate hydroxide hydrate without structure deformation.

TL;DR: In this article , an interpretable hybrid machine learning (ML) model was proposed to predict the dielectric constant of halide alkali crystals using Particle Swarm Optimization Random Forest (PSO-RF) model and polarization ion parameters of molecular dynamics simulation.

TL;DR: In this paper , the authors examined energy dissipation of impinging molecules (CO) on Au(1 1 1) using molecular dynamics on a machine learned high-dimensional potential energy surface (PES) describing both the molecular and surface degrees of freedom.

TL;DR: In this paper, the structural, spectroscopic, and electron collision data of Isoxazole (C3H3NO) were subjected to extensive computational studies, and two most popular theoretical approaches were employed to calculate the electron impact ionization cross-sections viz. Complex scattering potential-ionization contribution (CSP-ic) and the Binary encounter Bethe (BEB) model.

TL;DR: In this article , density functional theory was used to determine the adsorption position of Cu2+ ions on an arsenopyrite (0 0 1) surface, and simulate the butyl xanthate (BX) on both Cu 2+-activated arsenopsynychonitriou (0 , 1) and Cu 2 +activated arsenophyrite(0, 1) surfaces.

TL;DR: In this article , the structural, spectroscopic, and electron collision data of Isoxazole (C3H3NO) were subjected to extensive computational studies, and two most popular theoretical approaches were employed to calculate the electron impact ionization cross-sections viz. Complex scattering potential-ionization contribution (CSP-ic) and the Binary encounter Bethe (BEB) model.