查看更多>>摘要：Small anatase TiO2 nanoparticles were successfully deposited on the carbon nanocage (CNC) frameworks (TiO2/CNCs) as anodes for lithium and sodium ion batteries. Due to the high specific surface area and mesopore volume of CNCs, more sites are available for depositing of TiO2 on the surface of the CNC framework. Thus, TiO2 nanoparticles were prepared with small sizes (average diameter of ~ 7 nm), leading to high specific surface area and mesopore volume of TiO2/CNCs, which enhanced storage of Li+/Na+ and shortened the diffusion path of Li+/Na+ towards high performance anodes for LIBs and SIBs with high cycle stability.
查看更多>>摘要：The forty years of superalkalis witnessed exploration of various kinds of these unusual species as well as their applications. We introduce here a new class of superalkali cations, X(CH3)(k+1)+ for X = F, O and N with valence k. We have analyzed the effect of successive substitutions of CH3 groups. Our ab initio calculations show that the successive substitutions lead to the decrease in the vertical electron affinity of cations, becoming as low as 4.35 eV, 2.87 eV and 2.76 eV for F(CH3)2(+), O(CH3)(3)(+) and N(CH3)(4)(+), respectively. These findings should add a new chapter in the field of superalkalis.
查看更多>>摘要：An MP2 and DFT computational study of binary complexes of propargylimine (PGIM) isomers with HF and H2O was undertaken; PGIM was discovered for the first time in the interstellar medium (ISM) in 2020. Fifteen stable hydrogen-bonded dyads were located and characterized. Intermolecular charge reorganization was investigated with natural bond orbital (NBO) analysis and is useful in rationalizing the structural and spectroscopic changes on complexation. Hydrogen bonding in PGIM was found to occur predominantly at four different atoms or subunits of the molecule, and the frequency shift of the HF molecule was identified as a distinctive indicator of the complexation site.
查看更多>>摘要：The electronic structure in the ground and lowest triplet excited states, the frontier molecular orbitals, the absorption spectra, and phosphorescence properties of five iridium(III) complexes bearing fluorine substituted 2,3 ' bipyridine and bromine substituted pyridinyltetrazolate ligands have been investigated to explore blue phosphorescent materials. Complexes 1-5 have different transitions responsible for the phosphorescence wavelength. The emission wavelengths of 2, 4 and 5 have an obvious redshift in comparison with 1, indicating that changing the main ligand can effectively adjust the phosphorescence properties. Complex 3 has the best balance of charge transport among these complexes.
查看更多>>摘要：In this work, double activation of the optimal thickness of Ag NPs/WO(2.72)2/Au NPs thin films have been fabricated by DC sputtering followed by thermal annealing treatment for ammonia gas sensing applications. The effect of WO2.72 thickness on the response level and optimum working temperature of Ag NPs/WO2.72/Au NPs sensors is explored and compared with that of Ag NPs/WO2.72, and WO2.72 films. The results obtained in this work demonstrate that the response to 100 ppm ammonia of Ag NPs/WO2.72/Au NPs was 84%, which was twice and seven times higher that of Ag NPs/WO2.72 and pure WO2.72, respectively.
Ramelan, Ari HandonoPramono, EdiNuryana, Hardian PutriMujahidin, Muhammad Min Alfin...
8页
查看更多>>摘要：The transformation of the dimensional structure of nanoflower-like GO-ZnO (GO-ZnO NFs) has been studied for sensitive detection of H2S. The dimensional structure of materials depends on several factors such as base concentration, surfactants as structure controlling agents, temperature, and reaction time of the hydrothermal process. Our study finds that changing nanostructure to 3-D can improve the surface area and enhance the H2S gas response at room temperature. H2S sensing performance test is carried out by determining resistance (Ro) during exposed gas molecules. The optimum composition of GO-ZnO NFs is found at a weight ratio of 1:1. Moreover, the prepared sensor exhibits excellent performance for monitoring H2S with a limit of detection (LOD) at 0.0051 (3 sigma) and regression linear at 0.9973. In addition, the prepared material shows selective H2S gas in the presence of other matrix gases. Therefore, the GO-ZnO NFs materials have the potential for analysis and monitoring of H2S in the environment.
查看更多>>摘要：The crucial step in any perturbation theory of fluids, an accurate description of the reference fluid, is analyzed. The theory employs, for water, simple models which capture the phenomenon of hydrogen bonding but which should also describe accurately the thermodynamic behavior of the reference. It appears that these simple models are not able to estimate simultaneously the internal energy and pressure which may also be the reason why all attempts to develop a perturbed equation of state for water valid for various thermodynamic properties over a wide range of thermodynamic conditions have failed so far.
查看更多>>摘要：We have investigated the structural, electronic, magnetic, thermoelectric, optical, elastic and thermal properties of Co2Mn1-xTixGe using the first-principles full-potential linearized augmented plane wave method with the GGA and mBJ approximations. The ferromagnetic state was more stable than nonmagnetic state. These compounds have been found to be perfectly half-metallic ferromagnetic. The magnetic moments of all compounds are calculated. Co2Mn1-xTixGe with x = 0, 0.50 and 1 are mechanically anisotropic stable, while for x = 0.25 and 0.75 are not mechanically stable. These properties play an important role to understand the nature of material whether it can be used as optoelectronic devices.
查看更多>>摘要：Based on density functional theory (DFT) and pseudopotential plane-wave method. CH4 adsorption properties of Ti-decorated graphdiyne (Ti-GDY) when introducing H-2 are calculated. The results indicate that Ti-GDY adsorbs 30 CH4 and 6 H-2 on the double-side. The storage capacity of CH4 is 63.54 wt%, and the average adsorption energy is -0.170 eV. H-4 biases the polarization direction of CH4 towards the Z-axis (perpendicular to the substrate plane), and accumulates negative charge on the C atom on the substrate to form a negative charge center. Introduction H-2 improves the CH4 adsorption properties of Ti-GDY, which is a promising energy storage method.
查看更多>>摘要：The recent increase in the usage of metallic nanoparticles (NPs) individually or the one coated with polymeric shells in the biomedical sector are helpful to control the unwanted toxicities, non-targeted localizations, enhance the probe-cellular interactions etc. Herein, we report the synthesis, characterization, and testing of photon induced gold (Au) NPs encapsulated chitin and chitosan, which are derived from unhatched Artemia cysts. In this, the chitin and chitosan biopolymers are formed by a biosynthetic route and then subjected to a reaction in the presence of HAuCl4 for the encapsulation of AuNPs. Thus formed NPs are thoroughly studied for the surface morphology, functionality, and crystallinity using SEM/TEM, DLS, and FTIR respectively. Further, the anti proliferative capacity of as-synthesized chitin and chitosan stabilized AuNPs are being tested using two different cell types of human colon cancer (HT-29) and lung cancer (A549). The human tumor cell lines confirm the specific cytotoxicity. The optimized concentration of chitin and chitosan-loaded AuNPs showed a maximum anticancer activity in human lung cancer cells (A549) as compared with colon cancer (HT-29). Also, the chitosanAuNPs have a potential cytotoxic effect against the human lung cancer cell line (A549) than that of the corresponding chitin-AuNPs. Finally, the study utilizes chitin and chitosan biopolymers generated from uncharted Artemia cysts for the formation of useful anticancer agents that has specific applications in the biomedical sector as bioimaging and drug delivering candidates.
NSTL
Elsevier