A photoelectron spectroscopy study of ultra-thin epitaxial alumina layers grown on Cu(111) surface

Thin epitaxial alumina layers were grown on the Cu(111) surface using simultaneous aluminum deposition and oxygen exposure. Different substrate temperatures during the deposition resulted in layers with different thicknesses, growth rates, crystallinity and epitaxy. Low energy electron diffraction measurements confirmed the epitaxial growth for substrate temperatures above 870 K. The Al 2p doublet was studied by means of photoelectron spectroscopy in order to determine the alumina termination at the metal-oxide interface. A strong dependence on the preparation temperature was found and both aluminum and oxygen terminated interfaces were created.     

Modification of terminating species and band alignment at the interface between alumina films and metal single crystals

Thin epitaxial alumina films were grown on Cu(111), Cu–9 at.%Al(111), Ni(111) and NiAl(110) single crystals. The alumina films grew in such a manner that hexagonal or pseudo-hexagonal oxygen lattices were parallel to the surface of the substrates. Photoelectron spectra were obtained either with synchrotron or Al K-alpha radiation. We measured Al 2p spectra and determined the atomic species that terminated the interface between the alumina films and the substrates. The influence of Al in the substrates on the species that terminated the interface has been discussed based on thermodynamics. From valence band spectra, p-type Schottky barrier height (energy difference between the Fermi level of the metallic substrates and the valence band maximum of the alumina films, band offset) was determined. Differences in interface terminating species resulted in variations in p-type Schottky barrier height, or band alignment.     

Predicting catalysis: understanding ammonia synthesis from first-principles calculations

Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N(2) dissociation, H(2) dissociation, and hydrogenation of the intermediate reactants. A complete kinetic model based on the most relevant elementary steps can be established for any given point along an industrial reactor, and the kinetic results can be integrated over the catalyst bed to determine the industrial reactor yield. We find that, given the present uncertainties, the rate of ammonia production is well-determined directly from our atomic-scale calculations. Furthermore, our studies provide new insight into several related fields, for instance, gas-phase and electrochemical ammonia synthesis. The success of predicting the outcome of a catalytic reaction from first-principles calculations supports our point of view that, in the future, theory will be a fully integrated tool in the search for the next generation of catalysts.     

Q values of the Ge and Mo double-beta decays

Penning trap measurements using mixed beams of ⁷⁶Ge–⁷⁶Se and ¹⁰⁰Mo–¹⁰⁰Ru have been utilized to determine the double-beta decay Q-values of ⁷⁶Ge and ¹⁰⁰Mo with uncertainties less than 200 eV. The value for ⁷⁶Ge, 2039.04(16) keV is in agreement with the published SMILETRAP value, 2039.006(50) keV. The new value for ¹⁰⁰Mo, 3034.40(17) keV is 30 times more precise than the previous literature value, sufficient for the ongoing neutrinoless double-beta decay searches in ¹⁰⁰Mo. Moreover, the precise Q-value is used to calculate the phase-space integrals and the experimental nuclear matrix element of double-beta decay.     

Bioactive borate glass scaffold for bone tissue engineering

Borate glass particles and microspheres with size distributions in the range of approximately 100–400 μm, were loosely compacted and sintered for 10 min at 600 °C to form a porous, three-dimensional construct (porosity 25–40%). Conversion of the borate glass to hydroxyapatite was investigated by soaking the constructs in a solution of K₂HPO₄ (0.25 M) at 37 °C and with a pH value of 9.0, and measuring the weight loss of the constructs as a function of time. Almost full conversion of the borate glass to hydroxyapatite was achieved in less than 6 days. X-ray diffraction revealed an initially amorphous product that subsequently crystallized to hydroxyapatite. The biocompatibility of the porous constructs was investigated by in vitro cell culture with human mesenchymal stem cells derived from bone marrow (bMSC) and human mesenchymal stem cell derived osteoblasts (MSC-Ob). The cells adhered to the scaffolds and the MSC-Obs produced alkaline phosphatase which is an indication of osteogenic differentiation. The data suggest strong bioactive characteristics for the borate glass constructs and the potential use of the constructs as scaffolds for tissue engineering of bone.     

Designing hierarchical NiCo2S4 nanospheres with enhanced electrochemical performance for supercapacitors

Journal of Solid State Electrochemistry - Hierarchical nanostructure materials have attracted significant attention due to their fascinating structural features for the application of...     

Performance study of LaBr3:Ce detectors coupled to R2083 PM tube for energy and timing characteristics

Journal of Radioanalytical and Nuclear Chemistry - Performance of 1″?×?1″ LaBr3 (5% Ce) scintillator coupled to Hamamatsu R2083 PM Tube has been investigated for the...