1,339 research outputs found
Au/TiO2(110) interfacial reconstruction stability from ab initio
We determine the stability and properties of interfaces of low-index Au
surfaces adhered to TiO2(110), using density functional theory energy density
calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110)
surface, as observed in experiments. For each epitaxy, we consider several
different interfaces: Au(111)//TiO2(110) and Au(100)//TiO2(110), with and
without bridging oxygen, Au(111) on 1x2 added-row TiO2(110) reconstruction, and
Au(111) on a proposed 1x2 TiO reconstruction. The density functional theory
energy density method computes the energy changes on each of the atoms while
forming the interface, and evaluates the work of adhesion to determine the
equilibrium interfacial structure.Comment: 20 pages, 11 figure
Homogeneous Gold Catalysis through Relativistic Effects: Addition of Water to Propyne
In the catalytic addition of water to propyne the Au(III) catalyst is not
stable under non-relativistic conditions and dissociates into a Au(I) compound
and Cl2. This implies that one link in the chain of events in the catalytic
cycle is broken and relativity may well be seen as the reason why Au(III)
compounds are effective catalysts.Comment: 12 pages, 3 figures, 1 tabl
Chirality in Bare and Passivated Gold Nanoclusters
Chiral structures have been found as the lowest-energy isomers of bare
(Au and Au_{28}(SCH_{16}_{38}(SCH_{3})_{24}) gold nanoclusters. The degree of chirality existing in
the chiral clusters was calculated using the Hausdorff chirality measure. We
found that the index of chirality is higher in the passivated clusters and
decreases with the cluster size. These results are consistent with the observed
chiroptical activity recently reported for glutahione-passivated gold
nanoclusters, and provide theoretical support for the existence of chirality in
these novel compounds.Comment: 5 pages, 1 figure. Submitted to PR
A QM/MM approach for the study of monolayer-protected gold clusters
We report the development and implementation of hybrid methods that combine
quantum mechanics (QM) with molecular mechanics (MM) to theoretically
characterize thiolated gold clusters. We use, as training systems, structures
such as Au25(SCH2-R)18 and Au38(SCH2-R)24, which can be readily compared with
recent crystallographic data. We envision that such an approach will lead to an
accurate description of key structural and electronic signatures at a fraction
of the cost of a full quantum chemical treatment. As an example, we demonstrate
that calculations of the 1H and 13C NMR shielding constants with our proposed
QM/MM model maintain the qualitative features of a full DFT calculation, with
an order-of-magnitude increase in computational efficiency.Comment: Journal of Materials Science, 201
Application of COMPOCHIP Microarray to Investigate the Bacterial Communities of Different Composts
A microarray spotted with 369 different 16S rRNA gene probes specific to microorganisms involved in the degradation process of organic waste during composting was developed. The microarray was tested with pure cultures, and of the 30,258 individual probe-target hybridization reactions performed, there were only 188 false positive (0.62%) and 22 false negative signals (0.07%). Labeled target DNA was prepared by polymerase chain reaction amplification of 16S rRNA genes using a Cy5-labeled universal bacterial forward primer and a universal reverse primer. The COMPOCHIP microarray was applied to three different compost types (green compost, manure mix compost, and anaerobic digestate compost) of different maturity (2, 8, and 16 weeks), and differences in the microorganisms in the three compost types and maturity stages were observed. Multivariate analysis showed that the bacterial composition of the three composts was different at the beginning of the composting process and became more similar upon maturation. Certain probes (targeting Sphingobacterium, Actinomyces, Xylella/Xanthomonas/ Stenotrophomonas, Microbacterium, Verrucomicrobia, Planctomycetes, Low G + C and Alphaproteobacteria) were more influential in discriminating between different composts. Results from denaturing gradient gel electrophoresis supported those of microarray analysis. This study showed that the COMPOCHIP array is a suitable tool to study bacterial communities in composts
Insights into the catalytic production of hydrogen from propane in the presence of oxygen: cooperative presence of vanadium and gold catalysts
[EN] H-2 and propylene can be obtained from propane and oxygen in defect using appropriate catalysts. Meanwhile propylene is formed from propane via oxidative or non-oxidative dehydrogenation, molecular hydrogen can be obtained from several reactions such as propane dehydrogenation, coke formation and water gas shift. It has been observed that a gold catalyst hardly activates propane and no H-2 was detected, whereas using vanadium oxide a relatively high concentration of propylene and H-2 was obtained. Interestingly, the simultaneous use of vanadium oxide and gold has meant a higher hydrogen production, higher in a 40% than that of the catalyst containing only vanadium oxide. This performance has been. related to the capacity of gold to activate CO in the water gas shift reaction. (C) 2015 Elsevier B.V. All rights reserved.The authors would like to acknowledge the DGICYT in Spain (CTQ2012-37925-C03-1, CTQ2012-37925-C03-2 and CTQ2012-37984-C02-01) for financial support We also thank the University of Valencia and SCSIE-UV for assistance. J.M. Lopez would also like to thank Spanish MICINN and CSIC for funding his Ramon y Cajal contract (RYC-2009-04483).Garcia, T.; Lopez, JM.; López Nieto, JM.; Sanchis, R.; Dejoz, A.; Vazquez, MI.; Solsona, B. (2015). Insights into the catalytic production of hydrogen from propane in the presence of oxygen: cooperative presence of vanadium and gold catalysts. Fuel Processing Technology. 134:290-296. https://doi.org/10.1016/j.fuproc.2015.02.012S29029613
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