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First principle investigation of H2Se, H2Te and PH3 sensing based on graphene oxide
(
Elsevier
, 2020 , Article)
Detecting toxic gases is of great importance to protect our health and preserve the quality of life. In this work, graphene (G) and graphene oxide with three different modifications (G–O, G–OH, and G–O–OH) have been used ...
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
(
NLM (Medline)
, 2019 , Article)
In this study, a D-A cycloalkanone (K1) has been investigated by steady state absorption and fluorescence in neat solvents and in three binary mixtures of nonpolar aprotic/polar protic, polar aprotic/polar protic, and polar ...
Synthesis, physico-chemical, hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds
(
Iranian Institute of Research and Development in Chemical Industries
, 2019 , Article)
Two new hexahydropyrimidine compounds were prepared in high yield by condensation of an equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane. The desired hexahydropyrimidine structures ...
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, ...
Investigation of NH3 adsorption on noble metal modified MoSe2
(
Elsevier
, 2022 , Article)
Gas pollutants represent hazard for the quality of the ambient environment, thus, the development of sensitive and selective gas sensors is essential to monitor and maintain its decent quality. The adsorption of NH3 gas ...
Density functional theory study on the catalytic dehydrogenation of methane on MoO3 (010) surface
(
Elsevier
, 2022 , Article)
Methane conversion offers hydrocarbon building blocks of high market value, which are easier to transport than natural gas. Under non-oxidative conditions, the process can also produce clean hydrogen fuel. In this study, ...
The effect of doping MoSe2 by clusters of noble metals on its adsorption for NH3
(
Elsevier
, 2022 , Article)
The development of industrial activities is associated with negative impacts on the quality of the environment including emission of hazardous gases. Therefore, it is critical to produce sensitive and selective gas detectors ...
Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study
(
Elsevier
, 2022 , Article)
A new class of nanotubes formed by rolling boron nitride (BN) and boron carbonitride (BC2N) sheets in the form of T-graphene is suggested in this work. The structural and electronic properties of these nanotubes, named ...
Vanadium Carbide (V4C3) MXene as an Efficient Anode for Li-Ion and Na-Ion Batteries
(
MDPI
, 2022 , Article)
Li-ion batteries (LIBs) and Na-ion batteries (SIBs) are deemed green and efficient electrochemical energy storage and generation devices; meanwhile, acquiring a competent anode remains a serious challenge. Herein, the ...
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 ...