Ta-W-O Nanostructured Photoanodes for Enhanced Solar Fuel Production : Experimental and density functional theory investigation

The book presents density functional theory (DFT) as an efficient way to design photo anodes for solar-driven hydrogen production. We briefly introduce the physics and chemistry behind DFT and why it was initially inefficient in the design of photo anodes. We provide an effective method within DFT to design efficient photo anodes for solar-driven hydrogen production. We then provide Ta-W-O as an example material for photo anodes. We use DFT to determine the optimum W concentration, which we then verify using structural and electrical measurements.