Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

Visible-light photodetectors constructed Fe2O3 were manufactured effectively concluded chemical precipitation technique, films deposited on glass substrate and Si wafer below diverse dopant (0,2,4,6)% of Cl, enhancement in intensity with X-ray diffraction analysis was showed through favored orientation along the (110) plane, the optical measurement presented direct allowed with reduced band gap energies thru variation doping ratio , current–voltage characteristics Fe2O3 /p-Si heterojunction revealed respectable correcting performance in dark, amplified by way of intensity of incident light, moreover good photodetector properties with enhancement in responsivity occurred at wavelength between 400 nm and 470 nm.

Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

A simple setup of random number generator is proposed. The random number generation is based on the shot-noise fluctuations in a p-i-n photodiode. These fluctuations that are defined as shot noise are based on a stationary random process whose statistical properties reflect Poisson statistics associated with photon streams. It has its origin in the quantum nature of light and it is related to vacuum fluctuations. Two photodiodes were used and their shot noise fluctuations were subtracted. The difference was applied to a comparator to obtain the random sequence.

Hypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce

The com pton profiles for Ti02 have been measured using a SCi

Am-241 compton spectrometer .A pellet of the oxide was prepared from a polycrystalline powder    having a thickness of 1.54 mm ,about J 00000  counts   have   been  accumulated   at   the  compton   peak

.Theoreti cal compton profiles have been calculated for different ionic anangements using free atom compton profile for the core electrons.The   theoretical  and  experimental  results  ahrce  well  for (Ti/4(0 .2    arrangement which support complete transfer of valence electrons from metal to oxygen ions, i.e., full ionic &nbs