Alloy catalysts designed from first principles

The rational design of pure and alloy metal catalysts from fundamental principles has the potential to yield catalysts of greatly improved activity and selectivity. A promising area of research concerns the role that near-surface alloys (NSAs) can play in endowing surfaces with novel catalytic properties. NSAs are defined as alloys wherein a solute metal is present near the surface of a host metal in concentrations different from the bulk; here we use density functional theory calculations to introduce a new class of these alloys that can yield superior catalytic behaviour for hydrogen-related reactions. Some of these NSAs bind atomic hydrogen (H) as weakly as the noble metals (Cu, Au) while, at the same time, dissociating H-2 much more easily. This unique set of properties may permit these alloys to serve as low-temperature, highly selective catalysts for pharmaceuticals production and as robust fuel-cell anodes.