Hydrogen fuel is regarded as the future clean energy alternative to fossil fuels. Water electrolysis has been touted a key technology component in realizing hydrogen economy. The electrocatalytic evolution reaction (HER), fundamental step water electrolysis, therefore subject of immense investigation. In particular, search for low-cost and catalytically active HER electrocatalyst remains at for...

This article reports the results of investigations based on local-density-functional theory into the relative formation energies for single substitutional carbon atoms in nine III-V compound semiconductors. The calculations are performed using a supercell formalism derived from the AIMPRO real-space cluster method. Only a very slight trend is discernible down the periodic table. When a metal at...

A series of ZnMgNiAl layered double hydroxides (LDHs) containing 20 wt.% Ni and different Zn/Mg molar ratios were prepared by a coprecipitation method, and then were introduced with H2PO4 via a microwave-hydrothermal method. With the resulting mixtures as the precursors, Zn/Mg-modified ZnMgNi–P/Al2O3 catalysts were prepared. The Zn/Mg molar ratio affected the formation of Ni2P and Ni12P5 in nic...

We demonstrate that the synthesis of new N-functionalized phosphinecarboxamides is possible by reaction of primary and secondary amines with PCO(-) in the presence of a proton source. These reactions proceed with varying degrees of success, and although primary amines generally afford the corresponding phosphinecarboxamides in good yields, secondary amines react more sluggishly and often give r...

We report on the prediction of the zinc-blende structure BP into a novel C2/m phase from 113 to 208 GPa which possesses zigzag phosphorus chain structure, followed by another P42/mnm structure above 208 GPa above using the particle-swarm search method. Strong electron-phonon coupling λ in compressed BP is found, in particular for C2/m phase with the zigzag phosphorus chain, which has the highes...

The control and understanding of the chemical and physical properties of quantum dots (QDs) demands detailed surface characterization. However, probing the immediate interface between the inorganic core and the ligands is still a major challenge. Here we show that using cross-polarization magic angle spinning (MAS) NMR, unprecedented information can be obtained on the surface ligands of Cd3P2 a...