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A Density Functional Theory study of molecular hydrogen adsorption on Mg site in OFF type zeolite cluster
(Pergamon-Elsevier Science Ltd, 2020)
In this study, hydrogen molecule adsorption was investigated on additional framework of Mg atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption enthalpy and adsorption energy, chemical potential, ...
Electrochemical and theoretical assessment of the effect of two biocides on the corrosion of petroleum steel in sulfur-polluted Black Sea water
(Wiley-V C H Verlag Gmbh, 2019)
Although the inhibitory effects of different biocides continue to gain ever-increasing importance, the corrosion inhibition of petroleum steel in the Black Sea water by such compounds remains largely uncharacterized. Thus, ...
Pt doped (8,0) single wall carbon nanotube as hydrogen sensor: A density functional theory study
(Pergamon-Elsevier Science Ltd, 2019)
In this study, it has been investigated the use of Pt doped carbon nanotube for the hydrogen gas sensor at room temperature and compared with available experimental literature data. The WB97XD method with 6-31G(d,p) and ...
Ga and Ge-doped graphene structures: A DFT study of sensor applications for methanol
(Elsevier, 2020)
Density functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas ...
Acetaldehyde adsorption and detection: A density functional theory study on Al-doped graphene
(Pergamon-Elsevier Science Ltd, 2020)
In this study, the Al-doped graphene structure was investigated as a sensor for the detection of acetaldehyde molecules at room temperature using density functional theory (DFT). The hybrid B3LYP method with 6-31G (d, p) ...
Inhibition of Armco iron corrosion in 1 M HCl medium using saponin: Experimental and computational studies
(Vserossiiskaya Assotsiatsiya Korrozionistov, 2020)
There is a dire need in recent years for new eco-friendly compounds to combat the threat of metal corrosion. For this purpose, the present work was devoted to testing the saponin extracted from Gypsophila simonii plant ...
Adsorption of SO2 on Wool Fiber: An Experimental and DFT Study
(Taylor & Francis Inc, 2020)
In this study, the washed-combed wool fiber and the washed-combed-dyed wool fiber were used to investigate pollutant gas sorption capacity of wool fibers. Sulfur dioxide (SO2) was selected as the pollutant gas since it is ...
A DFT study on Pt doped (4,0) SWCNT: CO adsorption and sensing
(Elsevier, 2020)
In this study, Density Functional Theory calculations have been utilized for the platinum doped (4,0) single walled carbon nanotube (SWCNT) in order to investigate the use of the CO gas sensor at room temperature. Hybrid ...
Structural, spectroscopic (FT-IR, NMR, UV-visible), nonlinear optical (NLO), cytotoxic and molecular docking studies of 4-nitro-isonitrosoacetophenone (ninapH) by DFT method
(Elsevier, 2017)
(4-Nitro-phenyl)-oxo-acetaldehyde oxime (ninapH) is a type of oxime, which has a oxime and alpha-carbonyl groups. This molecule has been synthesized from literature procedure. The structural properties and conformational ...
Studies of Novel Sulfapyridine Derivatives Containing Schiff Bases and Co(II), Ni(II) and Zn(II) Complexes: Synthesis, Experimental and Theoretical (DFT) Approach for Characterization and Biological Efficacy
(Chem Soc Pakistan, 2017)
Two new ligands were synthesized from sulfapyridine with 5-bromosalicylaldehyde (for (LH)-H-1) and 5-nitrosalicylaldehyde (for (LH)-H-2). Mononuclear complexes with metal ligand ratio 1:1 were prepared with Co(II), Ni(II) ...
