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

Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificant

This research presents a new study in kinetics under reactive distillation by using consecutive two – step reaction : the saponification reaction of diethyl adipate with sodium hydroxide solution . The distillation process takes the role of withdrawing the intermediate product (sodium monoethyladipate SMA) which otherwise converts to the final product of low purity.The effect of three parameters were studied through a design of experiments applying 2³ factorial design. These parameters were : the mole ratio of DA to NaOH solution (0.1 and 1) , NaOH solution concentration (3 N and 8 N) , and batch time (1.5 hr. and 3.5 hr.) . The conversion of DA to sodium monoethyladipate(SMA)(intermediate product) was the effect of these pa

Low grade crude palm oil (LGCPO) presents as an attractive option as feedstock for biodiesel production due to its low cost and non-competition with food resources. Typically, LGCPO contains high contents of free fatty acids (FFA), rendering it impossible in direct trans-esterification processes due to the saponification reaction. Esterification is the typical pre-treatment process to reduce the FFA content and to produce fatty acid methyl ester (FAME). The pre-treatment of LGCPO using two different acid catalysts, such as titanium oxysulphate sulphuric acid complex hydrate (TiOSH) and 5-sulfosalicylic acid dihydrate (5-SOCAH) was investigated for the first time in this study. The optimum conditions for the homogenous catalyst (5-SOCAH) wer

Results of charge, neutron and matter densities and related form factors for one- proton halo nucleus ⁸B are presented using a two- frequency shell model approach. We choose a model space for the core of ⁷Be different from that of the extra one valence proton. One configuration is assumed for the outer proton to be in 1p_1/2 - shell. The results of the matter density distributions are compared with those fitted to the experimental data. The calculated proton and matter density distributions of this exotic nucleus exhibit a long tail behavior, which is considered as a distinctive feature of halo nuclei. Elastic electron scattering form factors of this exotic nucleus are also studied. The effects of

Orthogonal polynomials and their moments serve as pivotal elements across various fields. Discrete Krawtchouk polynomials (DKraPs) are considered a versatile family of orthogonal polynomials and are widely used in different fields such as probability theory, signal processing, digital communications, and image processing. Various recurrence algorithms have been proposed so far to address the challenge of numerical instability for large values of orders and signal sizes. The computation of DKraP coefficients was typically computed using sequential algorithms, which are computationally extensive for large order values and polynomial sizes. To this end, this paper introduces a computationally efficient solution that utilizes the parall

Abstract. Nano-continuous mappings have a wide range of applications in pure and applied sciences. This paper aims to study and investigate new types of mappings, namely nano-para-compact, completely nano-regular, nano-para-perfect, and countably nano-para-perfect mappings in nano-topological spaces using nano-open sets. We introduce several properties and basic characterizations related to these mappings, which are essential for proving our main results. Additionally, we discuss the relationships among these types of mappings in nano-topological spaces. We also introduce the concept of nano-Ti-mapping, where i = 0, 1, 2, nano-neighborhood separated, and nano-functionally separated, along with various other definitions. We explore the relat

Abstract. The purpose of this work is to introduce and investigate new concepts of mappings namely nano paracompactmappings, nano locally limited, nano h-locally limited and finally nano-perfect in nano topology by using nano-closed sets. As well as, the relation between these concepts of mappings have been study in nano topology. Additionally, the nano topology groups of the types and advances results which are introduces in this work are very vital. We also presented the type of nano Lindeloff mappings, and the relations of them was introduce and discussed with several characteristics related it. Nano morphism also introduce.

In this paper, we will introduce and study the concept of nano perfect mappings by using the definition of nano continuous mapping and nano closed mapping, study the relationship between them, and discuss them with many related theories and results. The k-space and its relationship with nano-perfect mapping are also defined.