The optimized geometric structure of the (0001) surface of α-Fe 2O3

A tridimensional model of α-Fe₂O₃ and models of (0001) and (1102) surfaces on it were built. Then the structural optimization of the (0001) surface was presented which explored the influence of the system scale and the terminal surface configuration. Four different models including two different system scale structures (MODEL□ and MODEL□) and two different terminal structures (MODEL□ and MODEL□) were analyzed in this paper. It was concluded that the boundary effect was more important in a smaller system in the structure optimization. And the Fe-terminated was more stable than the O-terminated structure which was agreed with the experiences, this structural model can be used in further work including the monatomic adsorption/desorption and the chemical reactions on this surface.

A new analytical approach for the detection of palm oil in vegetable oil blends

The new Food Information Regulation (1169/2011), dictates that in a refined vegetable oil blend, the type of oil must be clearly identified in the package in contract with current practice where is labelled under the generic and often misleading term “vegetable oil”. With increase consumer awareness in food authenticity, as shown in the recent food scandal with horsemeat in beef products, the identification of the origin of species in food products becomes increasingly relevant. Palm oil is used extensively in food manufacturing and as global demand increases, producing countries suffer from the aftermath of intensive agriculture. Even if only a small portion of global production, sustainable palm oil comes in great demand from consumers and industry. It is therefore of interest to detect the presence of palm oil in food products as consumers have the right to know if it is present in the product or not, mainly from an ethical point of view. Apart from palm oil and its derivatives, rapeseed oil and sunflower oil are also included. With DNA-based methods, the gold standard for the detection of food authenticity and species recognition deemed not suitable in this analytical problem, the focus is inevitably drawn to the chromatographic and spectroscopic methods. Both chromatographic (such as GC-FID and LC-MS) and spectroscopic methods (FT-IR, Raman, NIR) are relevant. Previous attempts have not shown promising results due to oils’ natural variation in composition and complex chemical signals but the suggested two-step analytical procedure is a promising approach with very good initial results.

Highly Electrocatalytic Activity of RuO2 Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells

Dye-sensitized solar cells (DSCs) are promising alternatives to conventional silicon devices because of their simple fabrication procedure, low cost, and high efficiency. Platinum is generally used as a superior counter electrode (CE) material, but the disadvantages such as high cost and low abundance greatly restrict the large-scale application of DSCs. An efficient and sustainable way to overcome the limited supply of Pt is the development of high-efficiency Pt-free CE materials, which should possess both high electrical conductivity and superior electrocatalytic activity simultaneously. Herein, for the first time, a two-step strategy to synthesize ruthenium dioxide (RuO2) nanocrystals is reported, and it is shown that RuO2 catalysts exhibit promising electrocatalytic activity towards triiodide reduction, which results in comparable energy conversion efficiency to that of conventional Pt CEs. More importantly, by virtue of first-principles calculations, the catalytic mechanism of electrocatalysis for triiodide reduction on various CEs is investigated systematically and it is found that the electrochemical triiodide reduction reaction on RuO2 catalyst surfaces can be enhanced significantly, owing to the ideal combination of good electrocatalytic activity and high electrical conductivity.

Exchange between sub-surface and surface oxygen vacancies on CeO2(111):a new surface diffusion mechanism

Using first principles calculations for O vacancy diffusion on CeO2(111), we locate a surface diffusion mechanism, the two-step O vacancy exchange one, which is more favored than the most common hopping mechanism. By analyzing the results, we identify quantitatively the physical origin of why the two-step exchange mechanism is preferred.

In situ synthesis of LiV3O8 nanorods on graphene as high rate-performance cathode materials for rechargeable lithium batteries

We developed a facile two-step hydrothermal procedure to prepare hybrid materials of LiV₃O₈ nanorods on graphene sheets. The special structure endows them with the high-rate transportation of electrolyte ions and electrons throughout the electrode matrix, resulting in remarkable electrochemical performance when they were used as cathodes in rechargeable lithium batteries. © 2013 The Royal Society of Chemistry.

Mechanism of Alizarin Red S and Methylene Blue Biosorption onto Olive Stone: Isotherm study in Single and Binary Systems

The biosorption process of anionic dye Alizarin Red S (ARS) and cationic dye methylene blue (MB) as a function of contact time, initial concentration and solution pH onto olive stone (OS) biomass has been investigated. Equilibrium biosorption isotherms in single and binary systems and kinetics in batch mode were also examined. The kinetic data of the two dyes were better described by the pseudo second-order model. At low concentration, ARS dye appeared to follow a two-step diffusion process, while MB dye followed a three-step diffusion process. The biosorption experimental data for ARS and MB dyes were well suited to the Redlich-Peterson isotherm. The maximum biosorption of ARS dye, qmax = 16.10 mg/g, was obtained at pH 3.28 and the maximum biosorption of MB dye, qmax = 13.20 mg/g, was observed at basic pH values. In the binary system, it was indicated that the MB dye diffuses firstly inside the biosorbent particle and occupies the biosorption sites forming a monodentate complex and then the ARS dye enters and can only bind to untaken sites; forms a tridentate complex with OS active sites.