| Abstract Scope |
The conversion of electric energy into chemical energy by water splitting is a promising route towards green hydrogen production. It requires breaking O-H bonds in water molecules to form oxygen and hydronium ions, while simultaneously converting hydronium ions into dihydrogen molecules. These two processes are commonly accelerated by the use of metal catalysts, which weaken the chemical bonds being broken and facilitate the transfer of electrons at their surface. In this poster, we study two catalysts widely used to split water, Platinum and Ruthenia, to understand the electronic scale origin of their catalytic properties. We start by decomposing the oxygen and hydrogen evolution reactions into elementary steps. Then, by evaluating the energetics of each step, we identify those that limit catalytic yield. Finally, we implement local-orbital analysis on the electronic structure of the limiting step’s atomic configurations to highlight the importance of surface microstructure on the energetics of chemical bonding. |