Pyrochlore-like Local Structure in Globally Disordered YZrO: Evidence and Reasoning by Combined Theoretical and Experimental Study.

Even though technological relevance for nuclear and oxide fuel cell application has persuaded a large number of investigations on the YZrO system, its local structure still remains ambiguous and debatable. While diffraction-based investigations claim a lack of local ordering, the MAS NMR and Raman spectroscopic investigations speculate the presence of local ordering. Besides, a correlation between the local and global structures of YZrO is also missing to date.

Evolution of the atomic and electronic structures of CuO clusters: a comprehensive study using the DFT approach.

One of the most fundamental aspects of cluster science is to understand the structural evolution at the atomic scale. In this connection, here we report a comprehensive study of the atomic and electronic structures of (CuO) clusters for = 1 to 12 using DFT-based formalisms. Both the plane wave-based pseudo-potential approach and LCAO-MO-based method have been employed to obtain the ground state geometries of neutral, cation and anion copper oxide clusters.

Adsorption and dehydrogenation of ammonia on Ru, Cu and Ru@Cu nanoclusters: role of single atom alloy catalyst.

Hydrogen production by the catalytic decomposition of ammonia (NH) is an important process for several important applications, which include energy production and environment-related issues. The role of single Ru-atom substitution in a Cu nanocluster (NC) has been illustrated using the NH decomposition reaction as a model system. The structural stability of Ru@Cu NC has been evaluated using Ru and Cu NCs for comparison.

Bicyclic (alkyl)(amino)carbene (BICAAC)-supported phosphinidenes.

Herein, the synthesis and characterization of bicyclic (alkyl)(amino)carbene (BICAAC)-stabilized phosphinidenes (1-4) are reported. Compounds 1-3 were obtained by reacting trihalophosphine [PX, X = Cl (1), Br (2), I (3)] with BICAAC in THF. A BICAAC-stabilized bis-phosphinidene (4) was obtained from the reduction of compound 2.