Several studies have predicted that the water splitting reaction could be catalyzed by certain groups of 2D materials—each measuring just a few atoms thick. One particularly promising group are named 2D Janus materials, whose two sides each feature a different molecular composition.

Through new calculations detailed in The European Physical Journal B, Junfeng Ren and colleagues at Shandong Normal University in China present a new group of four 2D Janus materials, which could be especially well suited to the task.

Since hydrogen releases an abundance of energy when combusted, with only water as a byproduct, it is now widely seen as an excellent alternative to fossil fuels. Splitting water molecules involves a redox reaction, where electrons and holes participate in reduction and oxidation reactions.