Global Connectivity Predicts Reactivity

Abstract

I f you could quickly predict the reactivity of a material in different scenarios using only its atomic-level geometry, you’d hold the golden ticket to finding application-specific catalytic materials. Somemethods exist for making these predictions, but they require detailed knowledge about the arrangement of the atoms and are computationally expensive to perform and thus slow to run. Now Evan Miu and his colleagues at the University of Pittsburgh have developed a method that requires only information about the connectivity of the atoms, is computationally cheap, and is quick to run [1]. Their method accurately predicts howmetal oxides interact with hydrogen in a reaction important to energy storage and catalysis.