Density functional theory is utilized to articulate a particular generic deconstruction of the electrode/electro-catalyst assembly for the cathode process during water splitting. A computational model was designed to determine how alloying elements control the fraction of H2 released during zirconium oxidation by water relative to the amount of hydrogen picked up by the corroding alloy. This mo...

Abstract The diffusivity values of C in pure Zr and containing dissolved O (Zr(O)) were determined a temperature range 623–1023 K for 923–1123 Zr(O) from depth profiles obtained by glow-discharge emission spectroscopy. decreased as the concentration increased that 15 at % was two orders magnitude smaller than Zr. One-dimensional numerical calculations Fick’s diffusion equation with Soret effect...