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Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
(
Elsevier
, 2021 , Article)
In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, ...
XRD/HSA, noncovalent interactions and influence of solvent polarity on spectral properties of dithiocarbazate schiff base and its cis-Cu(II) complex: Experimental and theoretical studies
(
Elsevier
, 2021 , Article)
A N,S-bidentate ligand (LH) was synthesized via the condensation of S-benzyldithiocarbazate with acetophenone. The produced Schiff base ligand was reacted with a copper(II) salt to yield a neutral cis-Cu(II) complex. The ...
One minute microwave synthesis of [O2N-Ph-CH2-Py = N(Me)2]+[Cl]− ionic liquid: XRD/HSA-interactions, physicochemical, optical, thermal and A DFT/TD-DFT analysis
(
Elsevier
, 2021 , Article)
1-(4-nitrobenzyl)-4-dimethylaminopyridinium chloride, [O2N-Ph-CH2-Py = N(Me)2]+[Cl]−, was made available in good yield and within one minute using microwave assisted reaction (MW). The ionic liquid product resonance structure ...
Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds
(
Elsevier B.V.
, 2021 , Article)
This work is an effort for determination of excited and ground state values of dipole moments and also for quantum chemical computation of two biologically active heterocyclic class of compounds namely of 3-[2-Oxo-2-(2-o ...
Ab-Initio Molecular Dynamics investigation of gas adsorption on α-quartz (001) for CO2 enhanced natural gas recovery
(
Elsevier B.V.
, 2021 , Article)
In this work, the interaction of methane and carbon dioxide on α-quartz with surface 001, with a siloxane termination (dense) surface was investigated by means of Ab-Initio Molecular Dynamics. Different temperatures were ...
A gossypol derivative as an efficient corrosion inhibitor for St2 steel in 1 M HCl + 1 M KCl: An experimental and theoretical investigation
(
Elsevier B.V.
, 2021 , Article)
Currently, there are several types of corrosion inhibitors were studied. The new type of corrosion inhibitor based on a gossypol derivative was first introduced. The anti-corrosion performance of 6-aminopenicillanic acid ...
Effects of potassium hydroxide and aluminum oxide on the performance of a modified solvay process for CO2 capture: A comparative study
(
John Wiley and Sons Ltd
, 2021 , Article)
In a previous work, the overall performance of modified Solvay process was investigated in the absence of ammonia, where carbon dioxide and brine treatments were accomplished in a single reaction and in the presence of ...
One‐pot microwave‐assisted synthesis of water‐soluble pyran‐2,4,5‐triol glucose amine schiff base derivative: Xrd/hsa interactions, crystal structure, spectral, thermal and a DFT/TD‐DFT
(
MDPI AG
, 2021 , Article)
The(3R,4R,6R)‐3‐(((E)‐2‐hydroxybenzylidene)amino)‐6‐(hydroxymethyl)tetrahydro‐2H-pyran‐2,4,5‐triol water‐soluble Glucose amine Schiff base (GASB‐1) product was made available by condensation of 2‐hydroxybenzaldehyde with ...
Sensitive SO2 gas sensor utilizing Pt-doped graphene nanoribbon: First principles investigation
(
Elsevier Ltd
, 2021 , Article)
The objective of this work is to seek a highly sensitive gas sensor for the detection of sulfur dioxide (SO2) by investigating the impacts of passivation as well as metal doping of armchair-edge graphene nanoribbon (AGNR) ...
First principle study of transition metals codoped MoS2 as a gas sensor for the detection of NO and NO2 gases
(
Elsevier B.V.
, 2021 , Article)
Exposure to nitrogen oxides (NOx) has been reported to seriously affect the respiratory systems. More precisely, breathing NOx may lead to the appearance of asthma symptoms, and may also result in the infection with asthma ...