A computational approach to predicting the structure of nano-alloy catalysts revealed
Nanoparticles can be potent catalysts. Bimetallic nano-alloys of platinum and palladium, for example, can help to generate hydrogen fuel by promoting the electrochemical breakdown of water. Identifying the most active nano-alloy for such a task, however, remains a challenge; catalytic performance relates directly to particle structure, and experiments to establish the atomic arrangement of such small particles are difficult to perform. Predicting stable nano-alloy structures is now possible using a computational approach developed by Teck Leong Tan at the A*STAR Institute of High Performance Computing and his co-workers. Their technique can also identify ways in which the nanoparticle's atomic structure could be tuned to improve catalytic performance.