Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

The non-linear components has been emphasized for its multiple applications in rewritable recording and data storage devices. Chalcogenide glasses materials are promising due to their high refractive index. In this paper, alloys for Ge₃₀Te_70-xSb_xglasses semiconductor (where x =0.0, 5, 10, 15 and 20) will be fabricated by melt quenching method. The effect of partial substitution on DC electric power parameters, and its knowledge of electrical conduction mechanisms, were investigated to determine the effect of Antimony on the density of extended states, local states, and in Fermi energy states. The electrical measurements revealed the existence of three conduction mechanis

New Schiff-base ligands bearing tetrazole moiety and their polymeric metal complexes with Co(II), Ni(II) and Cd(II) ions are reported. Ligands were prepared in a multiple-step reaction. The reaction of sodium 2,6- diformylphenolate and cyclohexane-1,3-dione with 5-amino-2-fluorobenzonitrile resulted in the isolation of two precursors sodium 2,6-bis((E)-(3-cyano-4-fluorophenylimino)methyl)-4-methylphenolate 1 and 5,5'- (1E,1'E)-cyclohexane-1,3-diylidenebis- (azan-1-yl-1-ylidene)bis(2-fluorobenzonitrile) 2, respectively. The reaction of precursors with azide gave the required ligands; sodium 2,6-bis((E)-(4-fluoro-3-(1H-tetrazol-5- yl)phenylimino)methyl)-4-methylphenolate (NaL) and (N,N'E,N,N'E)-N,N'-(cyclohexane-1,3-diylidene)bis(4- fluoro-3-

New Schiff-base ligands bearing tetrazole moiety and their polymeric metal complexes with Co(II), Ni(II) and Cd(II) ions are reported. Ligands were prepared in a multiple-step reaction. The reaction of sodium 2,6- diformylphenolate and cyclohexane-1,3-dione with 5-amino-2-fluorobenzonitrile resulted in the isolation of two precursors sodium 2,6-bis((E)-(3-cyano-4-fluorophenylimino)methyl)-4-methylphenolate 1 and 5,5'- (1E,1'E)-cyclohexane-1,3-diylidenebis- (azan-1-yl-1-ylidene)bis(2-fluorobenzonitrile) 2, respectively. The reaction of precursors with azide gave the required ligands; sodium 2,6-bis((E)-(4-fluoro-3-(1H-tetrazol-5- yl)phenylimino)methyl)-4-methylphenolate (NaL) and (N, N'E, N, N'E)-N, N'-(cyclohexane-1,3-diylidene)bis(4- fluor

New isatinic hydrazone Schiff-base ligands, namely furan-2-carboxylic acid (2-oxo-1,2-dihydro-indol- 3-ylidene)-hydrazide (L1), thiophene-2-carboxylic acid (2- oxo-1,2-dihydro-indol-3-ylidene)-hydrazide (L2) and 2-(pyridine-2-yl-hydrazono)-1,2-dihydro-indol-3-one) (L3) are reported. The ligands were prepared by the condensation of furan-2-carboxylic acid hydrazide (L1), thiophene- 2-carboxylic acid hydrazide (L2), and 2-hydrazino pyridine (L3) with isatine. Monomeric complexes were prepared from the reaction of the corresponding metal chloride with the ligands. The ligands and their nine new complexes of the general formulae [M(Ln)2]Cl2 [where M = Co(II), Zn(II) and Cd(II); n = L1, L2 and L3] were characterised by spectroscopic methods (FTI

An electrochemical sensor based on an amino-functionalized iron NH2-MIL-101(Fe) metal-organic framework (MOF)/Pd nanoparticles (NPs) composite-modified screen-printed elec­trode (SPE) is prepared for the simultaneous determination of norepinephrine (NEPI) and acetaminophen (ACP). The NH2-MIL-101(Fe) MOF/Pd NPs/SPE electrochemical sensor shows a significant enhancement in the response peak current of NEPI, as compared to bare SPE. This suggests that the unique features of NH2-MIL-101(Fe) MOF/Pd NPs composite-mo­di­fied SPE improve the electro­catalytic oxidation of NEPI. Such a synergistic effect bet­ween NH2-MIL-101(Fe) MOF and Pd NPs results in a significant enhancement in the res­pon­se, where the MOF's high surface area co