LAUSR

The discovery of new catalysts that are efficient and sustainable is a major research endeavor for many industrial chemical processes[ 3] . This requires an understanding and determination of the catalytic origins, which remains a challenge[ 5] . Here we describe a novel method to identify the position of active sites based on searching for crystalline symmetry-protected obstructed atomic insulators (OAIs) that have metallic surface states[ 9] . The obstructed Wannier charge centers (OWCCs) in OAIs are pinned by symmetries at some empty Wyckoff positions so that surfaces that accommodate these sites are guaranteed to have metallic obstructed surface states (OSSs)[ 10] . We proposed and confirmed that the OSSs are the catalytic activity origins for crystalline materials. We verified our theory on 2H-MoTe2 , 1T'-MoTe2 , and NiPS3 bulk single crystals, whose active sites are consistent with our calculations. Most importantly, we successfully identified several high-efficiency catalysts just by considering the number of OWCCs and the symmetry. Using the real space invariant theory applied to a database of 34013 topologically trivial insulators, we have identified 1788 unique OAIs[ 10] , of which 465 are potential high-performance catalysts. Our new methodology will facilitate and accelerate the discovery of new catalysts for a wide range of heterogeneous redox reactions. This article is protected by copyright. All rights reserved.