Ab – initio restricted Hartree - Fock method within the framework of large unit cell (LUC) formalism is used to investigate the electronic structure of Si and Ge nanocrystals. The surface and core properties are investigated. A large unit cell of 8 atoms is used in the present analysis. Cohesive energy, energy gap, conduction and valence band widths are obtained from the electronic structure calculations. The results are compared with available experimental data and theoretical results of other investigators. The calculated lattice constant is found to be slightly larger than the corresponding experimental value because we use only 8 atoms and we compared the results with that of the bulk crystals, nanoclusters are expected to have str

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

The problem of generated waste as a result of the implementation of construction projects, has  been aggravated recently because of construction activity experienced by the world, especially Iraq, which is going through a period of reconstruction, where construction waste represents (20-40%) of the total generated waste and has a negative effect on the environment and economic side of the project. In addition, the rate of consumpted  amounts of natural resources are estimated to be about 40% in the construction industry, so it became necessary to reduce waste and to be manage well. This study aims to identify the key factors affecting waste management through the various phases of the project, and this is accom

The current study used extracts from the aloe vera (AV) plant and the hibiscus sabdariffa flower to make Ag-ZnO nanoparticles (NPs) and Ag-ZnO nanocomposites (NCs). Ag/ZnO NCs were compared to Ag NPs and ZnO NPs. They exhibited unique properties against bacteria and fungi that aren't present in either of the individual parts. The Ag-ZnO NCs from AV showed the best performance against E. coli, with an inhibition zone of up to 27 mm, compared to the other samples. The maximum absorbance peaks were observed at 431 nm and 410 nm for Ag NPs, at 374 nm and 377 nm for ZnO NPs and at 384 nm and 391 nm for Ag-ZnO NCs using AV leaf extract and hibiscus sabdariffa flower extract, respectively. Using field emission-scanning electron microscopes (FE-

Reaxys Chemistry database information SciVal Topics Metrics Abstract A novel CoO–ZnO nanocomposite was synthesized by the photo irradiation method using a solution of cobalt and zinc complexes and used as a coating applied by electrophoretic deposition (EPD) for corrosion protection of stainless steel (SS) in saline solution. The samples were characterized using powder XRD, scanning electron microscopy (SEM) and electrochemical polarization. It was also found that the coating was still stable after conducting the corrosion test: it contained no cracks and CoO–ZnO nanocomposites clearly appeared on the surface. SEM showed that the significant surface cracking disappeared. XRD confirmed that CoO–ZnO nanocomposites comprised CoO and Zn

Cu (In, Ga) Se2 (CIGS) nano ink were synthesized from molecular precursors of CuCl, In Cl3, GaCl3 and Se metal heated to 240 °C for 1 hour in N2-atmosphere to form CIGS nanocrystal ink, Thin films were deposited onto Au/soda-lime glass (SLG) substrates. This work focused on CIGS nanocrystals, including their synthesis and application as the active light absorber layer in photovoltaic devices (PVs). This approach, using spin-coating deposition of the CIGS light absorber layers (75 mg/ml and 150 nm thickness), without high temperature selenization, has enabled up to 1.398 % power conversion efficiency under AM 1.5 solar illumination. X-ray diffraction (XRD) studies show that the structural formation of CIGS chalcopyrite structure. The mo

Thin films of Nb2O5 have been successfully deposited using the DC reactive magnetron sputtering technique to manufacture NH3 gas sensors. These films have been annealed at a high temperature of 800°C for one hour. The assessment of the Nb2O5 thin films structural, morphological, and electrical characteristics was carried out using several methods such as X-ray diffraction (XRD), atomic force microscopy (AFM), energy-dispersive X-ray spectroscopy (EDS), Hall effect measurements, and sensitivity assessments. The XRD analysis confirms the polycrystalline composition of the Nb2O5 thin films with a hexagonal crystal structure. Furthermore, the sensitivity, response time, and recovery time of the gas sensor were evaluated for the Nb2O5 thin film