Computational clues into the structure of a promising energy conversion catalyst

Hydrogen fuel is a promising source of clean energy that can be produced by splitting water into hydrogen and oxygen gas. The reaction is difficult but achievable with the help of a catalyst, a material that can speed up the process. However, current catalysts lack the efficiency required for water splitting to be commercially competitive. Recently scientists have identified one such catalyst, iron-doped nickel oxide, as a highly active compound that can speed up this reaction, but the origin of