Mechanism for the electrooxidation of water to OH and O bonded to platinum: quantum chemical theory

Stability Enhancement of Pd Catalysts by Compositing with Polypyrrole Layer for Polymer Electrolyte Fuel Cell Electrodes

“…Influence of water molecules to form the oxidic Pd surface species should be also discussed. But this contribution is likely small because of high activation energy barrier for dissociative adsorption of water, even though water molecule dissociation is mildly exothermic on Pt surface (a group VIII metal with very similar surface chemistry to Pd) by DFT [22,23]. In the other hand, the water would be activated by oxygen, thereby OH group is formed from water on Pd surface by the co-adsorbed oxygen species, if they are present, because of enhancement of water-substrate interaction [23].…”

Hydrogen production by alkaline water electrolysis

“…Accordingly, many studies are progressively revealing the atomic-level details of the electrode reactions at water electrolysis cells. [122][123][124][125] Early electrolysis cells were about 60-75% efficient. However, the current small-scale, best-practice figure is close to 80-85%, with larger units being a little less efficient (ca.…”

Elucidation of the Electrochemical Activation of Water over Pd by First Principles

“…Spectroscopic resolution of the molecular-level transformations that occur at this interface as a function of the applied electrochemical conditions is difficult to obtain. Although theory has made important advances in elucidating gas-phase reactions on metal substrates, there have been very few ab initio studies of the metal/solution interface in the presence of an applied potential [1][2][3] These previous studies were pioneering, as they provided insights into the reactivity of the interface. Their treatment of the metal, the solution phase, and the polarizability of the interface with potential, however, was not quantitative enough to model the detailed surface chemistry accurately.…”