Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water.

Solvation can substantially modify the adsorption properties of heterogeneous catalysts. Although essential for achieving realistic theoretical models, assessing such solvent effects over nanoparticles is challenging from a computational standpoint due to the complexity of those liquid/metal interfaces. This effect is investigated by ab initio molecular dynamics simulations at 350 K of a large platinum nanoparticle immersed in liquid water. The first solvation layer contains twice as much physisorbed water molecules above the terraces, than chemisorbed ones located only at edges and corners. The solvent stabilizes the binding energy of chemisorbates: 66% of the total gain comes from interactions with physisorbed molecules and 34% from the influence of bulk liquid.

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst.

Understanding the selectivity of the oxygen reduction reaction, especially the formation of water versus hydrogen peroxide in fuel cells, is an ongoing challenge in electrochemistry, surface science and catalysis. In this study, we propose a comprehensive thermodynamic analysis of the reaction intermediates for the formation of water on Pt(111). Density functional theory calculations of all the elementary steps linking hydroxyl and hydroperoxyl surface species with water and hydrogen peroxide have been performed at low (1/12 ML, ML = monolayer) and high (1/4 ML) coverages. The reaction energy variation for the two competing elementary events (molecular oxygen dissociation and hydroperoxyl formation) is strongly coverage-dependent. For the direct dissociation, an increase is observed at low coverage with respect to the usual high coverage picture. The stability of the reaction intermediates is investigated from thermodynamic diagrams. At 353 K and a total pressure of 1 atm, water and hydroxyl surface species are expected to compete for adsorption on Pt(111).

Use, perception, and local management of Copernicia prunifera (Miller) H. E. Moore in rural communities in the Brazilian Savanna.

BACKGROUND: Copernicia prunifera belongs to the Arecaceae family, and its production chain includes a set of economic activities based on the use of the stipe, petiole, fiber, fruits, roots, and leaves from which carnaúba wax is extracted, an economically valuable resource in the region. This study aimed to evaluate the uses, management, and perception of the species by local extractors. METHODS: Two communities were studied, Bem Quer, where 15 extractors of carnaúba leaves were interviewed, and Cana, where 21 extractors considered specialists were interviewed, totaling a sample of 36 interviewees. Interviewees were asked questions about uses, ways of handling, and perception of morphological variation in the carnaúba leaves. The number of leaves extracted and the income obtained from the sale of leaves were estimated from interviews and notes that each leader of extractors held during the year of the research and previous years, as well as direct observations made by researchers in the communities which recollection area of straw hold about 80 thousand individuals of C. prunifera. A regression analysis was used to explore the relationships between social variables (age, time in extractive activity, and income obtained from extraction) with the number of leaves exploited. RESULTS: The leaf was indicated as the most used part, from which an important powder is extracted for the production of wax. In addition, the leaf was also indicated to be used for fertilization and construction. The relationship between the socioeconomic variables, income from extraction, and the number of leaves extracted (in thousands) was significant (R2 = 0.73 and p < 0.001). However, the other variables analyzed in this study, such as the time spent extracting leaves and the years of residence in the community (R2 = 0.03 and p > 0.05); the number of leaves extracted and interviewee age (R2= 0.05 and p > 0.05); and the number of leaves extracted and extraction time (R2 = 0.04 and p > 0.05) did not indicate a relationship. CONCLUSION: Local extractors observed that new leaves have the highest sales value, as they have the highest production of powder. In addition, economic factor is the preponderant force that directs the management strategies of native species. For this species, however, morphological and genetic studies are needed for further clarification.