August: Dr Judy Hart, "Materials for efficient hydrogen production - design from first principles

August: Dr Judy Hart, "Materials for efficient hydrogen production - design from first principles

Zinc sulfide (ZnS) is a promising material for photocatalytic generation of hydrogen from water using energy from light. However, its band gap is too large for this to be done efficiently with solar energy. For commercially-viable renewable energy applications, a higher efficiency is essential. In this work, we have used first-principles calculations to investigate how transition-metal doping of ZnS can reduce the band gap and hence increase absorption of sunlight. We predict that both cobalt-doped and nickel-doped ZnS should be promising for photocatalytic hydrogen production using solar energy.

Click here to read the full journal article, as published in ChemPhysChem.