Browsing by Subject "DFT"
Now showing items 1-20 of 34
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A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs
( Elsevier Inc. , 2013 , Article)Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure ... -
A computational study on molecular structure and stability of tautomers of dipyrrole-based phenanthroline analogue
( Elsevier B.V. , 2018 , Article)This work reports structure and stability of different tautomers of a newly-designed analogue of 1,10-phenanthroline-5,6-dione (the di-keto structure (DK) derived from 1H,8H-pyrrolo[3,2-g]indole (PI)) using quantum chemical ... -
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 ... -
Bimetallic palladium-supported halloysite nanotubes for low temperature CO oxidation: Experimental and DFT insights
( Elsevier B.V. , 2019 , Article)The design and fabrication of novel metal-supported catalysts for energy conversion and heterogeneous catalysis is a pivotal theme. Herein, we present the synthesis of bimetallic palladium nanoalloys supported on halloysite ... -
Computational exploration of the effect of molecular medium on the tautomerization of azo prodrug of 5-aminosalicylic acid
( Elsevier Inc. , 2019 , Article)The characterization of potential tautomerization of pharmaceutical materials has significant importance. Sulfasalazine (SSZ) is a prodrug that bears 5-aminosalicylic acid and pyridylamino-sulfonyl-phenyl moieties bridged ... -
Computational study on oxynitride perovskites for CO2 photoreduction
( Elsevier Ltd , 2016 , Article)The photocatalytic conversion of CO2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the ... -
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, ... -
Design, structural, C–H….H–C supramolecular interactions and computational investigations of Cd(N∩N″)X2 complexes based on an asymmetrical 1,2-diamine ligand: physicochemical and thermal analysis
( Taylor and Francis Ltd. , 2019 , Article)Complexes [N∩N″CdX2] (X = Cl (1), I (2) and N∩N″ is N1,N1,N2-triethylethane-1,2-diamine) are reported. The desired complexes were prepared under identical synthetic conditions and characterized by ESI-MS, UV-vis, CHN-elemental ... -
DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2
( Elsevier , 2022 , Article)Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 ... -
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 ... -
Effect of pH on acidic and basic chelating agents used in the removal of iron sulfide scales: A computational study
( Elsevier B.V. , 2019 , Article)Iron sulfide scale is a major challenge in the upstream section of the oil and gas industry. It is responsible for precipitate formation in tubulars, and it damages equipment. This leads to a loss in production. Mechanical ... -
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 ... -
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 ... -
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 ... -
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 ... -
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 ... -
Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base
( Springer Verlag , 2017 , Article)A new compound based on the D-π-A concept, where D = dimethylamino-phenyl and A = naphthoic acid, separated by an imine motif, was designed, synthesized and characterized. The spectral, energetics, and structural characteristics ... -
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 ... -
Kinetic study of the thermo-oxidative decomposition of metformin by isoconversional and theoretical methods
( Elsevier , 2020 , Article)The drug metformin is the most prescribed drug to treat type II diabetes and has been recently reported to have anticancer activities. Because of its wide use, its potential risk on the environment is extremely concerning. ... -
Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells
( Wiley-Liss Inc. , 2019 , Article)Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are ...