Synergistic modulation has been extensively explored to develop highly efficient transition-metal-based electrocatalysts for oxygen evolution reaction (OER) because coupling effects among intrinsic activity, conductivity, mass transfer, diffusion, and intermediates adsorption can further promote catalytic activity. In this review, recent progress in both experimental theoretical research on syn...

During the last twenty years the Polyhedral Skeletal Electron Pair Theory and the isolobal analogy have provided a theoretical basis for the rapid experimental developments, which have occurred in metal cluster chemistry. These theoretical principles have been underpinned by m.o. calculations on specific molecules and more generally by the Tensor Surface Harmonic Theory. This paper will review ...

Microcalorimetric measurements of the adsorption energies of well-defined surface species are reviewed, using selected examples mainly from our own group to demonstrate the types of information that can be achieved with this technique. The adsorption energies of molecules on single crystal transition metal surfaces to produce well-characterized molecular or dissociated adsorbates allow determin...

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact Schrödinger eigenstates in the limit of fixed electron number and large nuclear charge. Here we develop, implement, and apply to 3d transition metal atoms an efficient...

A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking probability of H 2 on a metal surface within transition state theory. The reversible work involved in shifting the system confined to a hyperplane from the reactant region towards products is evaluated directly. Quantu...

background: combination of glycation and oxidation is associated with diabetes mellitus. the aim of this study was to clarify the effect of glycated proteins in presence of transition metal ions on production of reactive oxygen species (ros) in rat hepatocyte suspension.  methods: glycated albumin was prepared by incubation of bovine serum albumin with 100 mm glucose in 0.3 m phosphate buffer a...

The stereospecific polymerization of conjugated dienes began in 1954 with the first catalysts obtained by combining TiCl4 or TiCl3 with aluminum-alkyls, i.e. the catalytic systems previously employed for ethylene and propylene polymerizations. Subsequently, many other catalytic systems were obtained and examined by a combination of transition metal or lanthanide compounds with appropriate alkyl...

The electronic and structural possibilities of a recently conceived, as-yet unsynthesized, AM6E8 (or A2M6E8) structural type are explored. With A an alkaline earth metal, M a transition metal, and E a main group element, a range of geometries containing M–M pairs with very short separations is feasible. Density functional theory geometry optimizations and an extended Hückel analysis of the bond...

We present a systematic study of the electronic and magnetic properties of transition-metal TM atomic chains adsorbed on the zigzag single-wall carbon nanotubes SWNTs . We considered the adsorption on the external and internal wall of SWNT and examined the effect of the TM coverage and geometry on the binding energy and the spin polarization at the Fermi level. All those adsorbed chains studied...

Transition metal (TM) atoms bound to fullerenes are proposed as adsorbents for high density, room temperature, ambient pressure storage of hydrogen. C60 or C48B12 disperses TMs by charge transfer interactions to produce stable organometallic buckyballs (OBBs). A particular scandium OBB can bind as many as 11 hydrogen atoms per TM, ten of which are in the form of dihydrogen that can be adsorbed ...