Obstructed Surface States as the Descriptor for Predicting Catalytic Active Sites in Inorganic Crystalline Materials (Adv. Mater. 26/2022)

Abstract

Catalytic Active Sites In article number 2201328, Guowei Li, B. Andrei Bernevig, Claudia Felser, and co-workers propose a descriptor to predicate the position of catalytic active sites fast and precisely. By a simple checking of the space group and the position of obstructed surface states for the given obstructed insulators, high-performance catalysts can be predicated.