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Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...
We investigated the oxidation reaction of the O-2 molecule at the Si(100)-SiO2 interface by using a constrained ab initio molecular dynamics approach. To represent the Si(100)-SiO2 interface, we adopted several model interfaces whose structural properties ...
Initial surface reaction mechanism for atomic layer deposition of HfO2 on the hydroxylated GaAs(001)-4x2 surface using HfCl4 and H2O as precursors is investigated using hybrid density functional theory. The reaction between HfCl4 and H2O with the hydroxyla ...
Hybrid density functional theory has been used to investigate the initial surface reaction mechanism in atomic layer deposition (ALD) of Al2O3 on the hydroxylated GaAs(001)-4 x 2 surface. The precursors for ALD of Al2O3' are trimethylaluminium (TMA) and H2 ...
Two novel cyanine-fullerene dyads have been synthesized by means of the Prato reaction from the corresponding cyanine-aldehyde, N-methylglycine and C60. As well as a thorough characterization using MS-TOF, 1H-NMR, 13C-NMR a ...
CuO powders with a high specific surface area are shown to be able to produce H2O2 in aqueous solution under simulated light irradiation. The highest rate of peroxide production was observed under mild experimental conditions using O2 and a large surface a ...
Using constrained ab initio molecular dynamics, we investigate the reaction of the O-2 molecule at the Si(100)-SiO2 interface during Si oxidation. The reaction proceeds sequentially through the incorporation of the O-2 molecule in a Si-Si bond and the diss ...
Boron-doped diamond electrodes, both as-grown and polarized anodically under different conditions, were prepd. in order to study the chem. and electrochem. changes of diamond and clarify the role played by the surface-state d. Many different treatments wer ...
To improve implant biocompatibility, we developed a simple cost-effective thermal surface treatment allowing an increase in the oxide layer thickness of a titanium (Ti) alloy used in orthopaedic implants. The goal of this study was to test in vitro the rea ...
A new parameter, the normalized current efficiency for the electro-combustion has been considered. This parameter allows to eliminate the mass transfer inefficiency and then can be defined as the ability of the anode to promote the electro-oxidn. and to re ...
