01525nas a2200217 4500008004100000022001400041245010800055210006900163520072400232653002100956653001500977653003400992653002901026653001801055100002601073700001801099700002501117700001801142700002101160856012601181 2019 eng d a1867-388000aDescriptors to predict dye-sensitized semiconductor based photocatalyst for hydrogen evolution reaction0 aDescriptors to predict dyesensitized semiconductor based photoca3 a
Discovering efficient photocatalysts for hydrogen production from water splitting is highly desirable. Computational studies can help in rational designing of such catalysts through high throughput screening of materials. However, for that purpose one needs to identify descriptors that not only connects material properties with their functionality but are easy and inexpensive to compute. Using a combination of density functional theory based calculations and experiments we show two descriptors, namely, charge injection efficiency and electron hole separation, that can be used for in silico design of new and efficient dye-sensitized-semiconductor composites as catalysts for hydrogen evolution reaction.
10acharge injection10adescriptor10adye-sensitized semiconductors10aelectron-hole separation10aH-2 evolution1 aSappati, Subrahmanyam1 aGeorge, Leena1 aSwamy, Vincent, Paul1 aDevi, Nandini1 aGhosh, Prasenjit uhttp://library.ncl.res.in/content/descriptors-predict-dye-sensitized-semiconductor-based-photocatalyst-hydrogen-evolution