Structures, electronic, and magnetic properties of transition metal (TM) inserted W6O18 clusters have been investigated by using density functional theory. The Ti@W6O18, Ni@W6O18, Zr@W6O18, Rh@W6O18, W@W6O18, Ir@W6O18 are more structurally stable while the V@W6O18, Fe@W6O18, Zn@W6O18, Y@W6O18, Nb@W6O18, Pd@W6O18, La@W6O18, Re@W6O18, Hg@W6O18 chemically stable. amount charge transfer between TM ...

This Full Paper addresses the electrocatalytic hydrogenation of glucose to sorbitol or 2-deoxysorbitol on solid metal electrodes in neutral media. Combining voltammetry and online product analysis with high-performance liquid chromatography (HPLC), provides both qualitative and quantitative information regarding the reaction products as a function of potential. Three groups of catalysts clearly...

Occupied sites by dopants of Ag(O.lat%). Pd(Zat%) and Zr(OAat%) in the Ni3AI intermetallic compound are investigated by means of EXAFS analysis. It is found that Pd substitutes the Ni site and Zr substitutes the A1 site. These results are consistent with tthose of channeling enhanced microanalysis. Ag is also determined to substitute in the Ni site by EXAFS and this result supports that Ag addi...

Ferroelectric Pb[Zr0.4Ti0.6]O3 ceramics codoped with La3+ and Fe3+ at dopant concentrations of 1.0 and 0.5 mol. %, respectively, were investigated by means of multifrequency electron paramagnetic resonance (EPR) spectroscopy. The results prove that iron is incorporated at the [Zr,Ti]-site, acts as an acceptor and favors the creation of charged (Fe′Zr,Ti − V •• O ) • defect dipoles that may give...

To understand the effects of alloying elements on the creep rate of Ni-base superalloys, factors entering into a secondary creep rate are calculated via first-principles calculations based on density functional theory for 26 Ni31X systems where X = Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zr, and Zn. They are volume, elastic properties, stacki...

In this article, for the transition metal-nitrogen ligand Mn-M@N6-C (M = Ag, Bi, Cd, Co, Cr, Cu, Fe, Hf, Ir, Mo, Nb, Ni, Os, Pd, Pt, Re, Rh, Ru, Sc, Ta, Tc, V, Y, Zn, Zr, Ti, W), by comparing amount of change in length N-N triple-bond, and calculating adsorption energy N2 charge around N2, it is shown that activation effect Nb-Mn@N6-C on single-atomic layer graphite substrate relatively good. T...

Introduction: Different neutron rich isotopes (Ti, Cr, Ni and Zr) display well documented isotopic heterogeneities between various meteorite groups and the Earth-Moon system [16]. The origin of these variations is not well understood. It has been suggested that the observed Ti isotope pattern in bulk solar system materials was generated by thermal events during solar system formation [2]. An al...

Non-evaporable Ti-Zr-V ternary getters (NEGs) were studied by means of excitation energy resolved photoelectron spectroscopy (ERXPS). We attempted a quantitative study of the in-depth redistribution of the NEG components during activation. The samples were prepared ex-situ by DC magnetron sputtering on a stainless-steel substrate. The ERXPS measurements were carried out at two incident photoele...

Titanium (Ti) has been used for long in dentistry and medicine for implant purpose. During the years, not only the commercially pure Ti but also some alloys such as binary and tertiary Ti alloys were used. The aim of this review is to describe and compare the current literature on binary Ti alloys, including Ti-Zr, Ti-In, Ti-Ag, Ti-Cu, Ti-Au, Ti-Pd, Ti-Nb, Ti-Mn, Ti-Mo, Ti-Cr, Ti-Co, Ti-Sn, Ti-...