First principles density functional theory calculations are carried out to investigate the scaling trends of band offsets at model silicon/zirconium silicate interfaces. Owing to the d character of zirconium silicate conduction bands, the band gap and band offset are shown to decrease as the zirconium concentration is increased. Since the valence band character of silicates remains unchanged re...

The syntheses of a series of tris(amidate) mono(amido) titanium and zirconium complexes are reported. The binding motif of the amidate ligand has been determined to depend on the size of the metal centre for these sterically demanding N,O-chelating ligands; the larger zirconium metal centre supports three κ(2)-(N,O) bound amidate ligands while the titanium analogue has one ligand bound in a κ(1...

An overview on the developments of zirconium phosphate (ZrP) and its organic derivatives in heterogeneous catalysis in recent years is reported in the present review. Two basic aspects have been emphasized: first, the catalytic properties of zirconium phosphates were discussed, with particular attention to the effect of surface acidity and hydrophobic/hydrophilic character, textural properties,...

We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [1] explored the relationship between iodine and a zirconium surface. We investigate the reaction schemes through atomistic simulations to better understand the nature of Zr-I interactions through isolated molecules. The computed energy values of varying Zr-I systems suggests a...

A new series of titanium(IV) and zirconium(IV) amides have been prepared from the reaction between M(NMe(2))(4) (M = Ti, Zr) and chiral ligands, (R)-2,2'-bis(p-toluenesulfonylamino)-1,1'-binaphthyl (1H(2)), (R)-2,2'-bis(diphenylphosphinoylamino)-1,1'-binaphthyl (2H(2)), (R)-2,2'-bis(mesitoylamino)-1,1'-binaphthyl (3H(2)), (R)-5,5',6,6',7,7',8,8'-octahydro-2,2'-bis(pyrrol-2-ylmethyleneamino)-1,1...

Dedicated to Prof. Dr. h. c. H. Behrens on his 65th birthday The interaction of (^-CsHsfeMC^ (M = Zr, Hf) with excess CH2-PPh3 in THF gives (??5-C5H5)2MCl(CH-PPh3) as yellow orange needles. Nuclear magnetic resonance spectra show hindered rotation about the P-C bond with = 8.6 kcal/mole for M = Zr and 8.3 kcal/mole for M — Hf, respectively. The X-ray molecular structure of the zirconium complex...

The study presents a possible mechanism to produce carbides and diborides of transition metals, such as titanium, vanadium, chromium zirconium. carbothermal synthesis metal has defined the direct dependence between thermodynamic stability oxides temperature range reduction onset (the stronger oxide, higher value is). It reaches 2000-2100, 1500-1600, 1300-1400 2100-2200°C for TiC, VC 0,88 , Cr 3...