Showing papers in "Chemical Physics in 2021"

TL;DR: The theoretical effects of compressive strain on electronic, optical and thermoelectric properties for the cubic and tetragonal phases of BTO perovskite-type crystal have been investigated using Density Functional Theory (DFT).

TL;DR: In this paper, a backward facing step channel in the presence of a uniform partial magnetic field is considered and mixed convection flow of a hybrid nanofluid is numerically studied.

TL;DR: In this article, in-situ synthesis of CuO/Fe3O4 nano-composite from Cu-Fe based Prussian Blue Analogues (PBA) by using as a precursor is reported.

TL;DR: In this article, the nonlinear and linear properties of Sb-doped Ge-Se-Te glasses for optoelectronic applications are investigated using reflectance spectra.

TL;DR: In this article, the grafting of aryl radicals onto the borophene film is investigated using first-principles calculations based on density functional theory and electron localization function analysis.

TL;DR: In this paper, the authors combined reactive molecular dynamics (MD) simulations and density functional theory (DFT) calculations to investigate the mechanical properties and fracture patterns of Penta-graphene membranes under tensile stress.

TL;DR: In this paper, a series of pure Co3O4 and mixed-phase CoO-Co3O 4 nanoparticles were synthesized through a facile citric acid complex strategy.

TL;DR: In this paper, with atomistic molecular simulations employing conventional and advanced sampling techniques, the dynamics of a series of voltage-gated sodium (Nav) channels are investigated and the thermodynamic picture along the ion permeation pathway is obtained and ion dynamics in the channels are analyzed.

TL;DR: In this article, the photocatalytic performance of as synthesized catalysts were evaluated via the degradation of rhodamine B under visible light irradiation, and the optimal photocatalyst dose was 1.8 ǫ g/L. At the optimal conditions, almost 100% of RhB were removed after 1.5h.

TL;DR: In this paper, the use of SiO2 as a template to prepare porous hard carbon materials from the environmental-friendly rice husks (RHs), among which the porous carbon material hydrothermally treated for 24h exhibits splendid micro-morphology and excellent electrochemical performance.

TL;DR: In this article, the perovskite stannates Sr1-xBaxSnO3 (x = 0.25, 0.75, 1.0) were studied theoreticaly to explore them for energy applications.

TL;DR: In this article, the structural, electronic and optical properties of CuO and transition metal (Ni, Fe & Co) doped CuO were investigated based on standard DFT and DFT+U calculations.

TL;DR: In this article, the structural and electronic properties of various defects and doping effects in the monolayer BP have been systematically investigated using density-functional theory, and it is shown that the mon-layer BP is a planar compound with a direct bandgap value of 0.87 eV.

TL;DR: In this paper, a series of Ni/CeO2 supported nickel catalysts were synthesized successfully using the hydrothermal route to investigate the morphology effects of CeO2 on these Ni/ceO 2 catalysts for selective hydrogenation of cinnamaldehyde (CAL).

TL;DR: In this paper, the authors explored the toxicants-removing ability of the buckled bismuthene nanotube (b-BiNT) through density functional theory calculations.

TL;DR: In this article, the authors explored the adsorption behavior of four kinds of characteristic gases dissolved in oil on Cr doped GaN monolayer and provided a first look of the potential application of the Cr-GaN-based material in the field of gas sensors.

TL;DR: In this article, a novel kagome phosphorene nanoribbon (KPh-NR) is built and studied the adsorption behavior of alanine, ethylamine, and propionate malodorous molecules on KPhNR surface using the ab-initio method.

TL;DR: In this paper, the effect of static pressure on bubble sonochemistry (i.e., hydrogen and reactive species production) is investigated on a range of ambient bubble sizes (R0) for argon-saturated water.

TL;DR: In this paper, the electrical and optical properties of monolayer g-C3N4, WS2 (0, 0, 1), and G-C 3N4/WS2 heterojunction were studied in detail based on the first-principle calculations.

TL;DR: In this paper, the water adsorption ability and hydrophilicity of Zr-based MOFs were investigated and it was found that surface area of UiO-66 is decreased after introducing functional groups.

TL;DR: In this article, the effects of torsional deformation for monolayer graphene-like transition metal disulfide-WS2 using first-principles calculations were investigated.

TL;DR: In this paper, an efficient BiVO4/UiO-66/TiO2/Ti photoanode with visible-light response was prepared by a simple sol-gel method and a hydrothermal synthesis method.

TL;DR: In this paper, the authors summarized the preparation methods of expanded and exfoliated VMT, as well as the preparation mechanism, and revealed the recent progress of expanded VMT in various practical and potential applications and help researchers to develop more multifunctional materials from VMT.

TL;DR: In this article, the authors used two-photon fluorescence (TPF) and surface-sensitive second harmonic generation (SHG) techniques to investigate the interaction of the lipid membrane with anthracyclines of different side groups.

TL;DR: In this article, the authors obtained accurate CCSD(T)/CBS barrier heights and reaction energies for a wide range of Cope rearrangements in substituted bullvalenes (C10H9R, R = NH3, OH, CH3, H, F, Cl, SH, and CN).

TL;DR: In this paper, a Z-scheme Ag/AgBr/BiOBr photocatalyst was synthesized via photoreduction-precipitation method and the samples were characterised by X-ray diffraction, Xray electron spectroscopy, transmission electron microscopy, and photoluminescence spectrography.

TL;DR: In this article, the activation of the metal clusters (Mx = Ni6, Co6, Fe6) and clusters on graphene for ammonia decomposition was investigated, and it was found that the Ni6 cluster on graphene is more active for the NH3 adsorption and dissociation.

TL;DR: The correlations between structural and electronic properties of ZnO nanoparticles (NPs) obtained from density-functional tight-binding method using Data Science techniques are analyzed and it is observed that a specific type of ML algorithm, tree-based models, performs much better than other types.

TL;DR: In this paper, a novel binary MoS2/SnS2 heterostructure has been synthesized by a simple one-step hydrothermal method, in which 1T-MoS2 is a mixed phase of 2H semiconductor and 1T metal with the ratio of the two phases being related to MoS 2 mass fraction.

TL;DR: In this paper, the structural stability, electronic and optical properties of all-inorganic mixed-metal double perovskites Cs2Sn1-xBxI6 (B = Si, Ge; x = 0, 0.75, 1) have been explored by using first-principles calculations.