Transition metal disulfides have been attracting significant attentions in recent years. There are extensive applications of transition metal disulfides, especially on gas sensing applications, due to their large specific surface-to-volume ratios, high sensitivity to adsorption of gas molecules and tunable surface functionality depending on the decoration species or functional groups. However, ...

24 Naturally-occurring mackinawite (tetragonal FeS) with incorporated transition metals 25 is an important precursor to the formation of metal sulfides in ore deposits, but experimental 26 results have not been sufficient to establish clear trends in the structure and stability of the 27 transition-metal-enriched mineral. Using density functional theory with dispersion 28 corrections, we report...

We present ab initio calculations (generalized valence bond plus configuration interaction, using relativistic effective core potentials) on the monopositive diatomic metal hydride ions of the third transition-metal series ( H M + through HgH+ plus BaH+ and LaH+). We analyze the trends in bond energies, equilibrium geometries, bond character, and excitation energies in terms of ( 1 ) the atomic...

Besides x-ray fluorescence (XRF) and transition electron microscopy (TEM), 3-dimensional focused ion beam (3D-FIB) combined with scanning electron microscopy (SEM) is an additional method to investigate the transition metal distribution in crystalline silicon material leading to additional information on the 3D shape, size and distribution of precipitates. The 3D-FIB method has been used to inv...

The prohibitive cost and scarcity of the noble-metal catalysts needed for catalysing the oxygen reduction reaction (ORR) in fuel cells and metal-air batteries limit the commercialization of these clean-energy technologies. Identifying a catalyst design principle that links material properties to the catalytic activity can accelerate the search for highly active and abundant transition-metal-oxi...

Experimental and theoretical studies on the compositional dependence of stability and compressibility in lithiated cubic titania are presented. The crystalline-to-amorphous phase transition pressure increases monotonically with Li concentration (from ∼17.5  GPa for delithiated to no phase transition for fully lithiated cubic titania up to 60 GPa). The associated enhancement in structural stabil...

Transition metal–boron complexes BnM have been predicted at density functional theory level to be molecular bowls (n 1⁄4 8–14) hosting a transition metal atom (M) inside or molecular tires (n 1⁄4 14) centered with a transition metal atom. Small Bn clusters prove to be effective inorganic ligands to all the VB–VIIIB transition metal elements in the periodic table. Density functional evidences ob...