Li G, Xu Y, Song Z, Yang Q, Zhang Y, Liu J, Gupta U, Suss V, Sun Y, Sessi P, Parkin SSP, Bernevig BA, Felser C (2022)
Publication Type: Journal article
Publication year: 2022
Book Volume: 34
Article Number: 2201328
Journal Issue: 26
The discovery of new catalysts that are efficient and sustainable is a major research endeavor for many industrial chemical processes. This requires an understanding and determination of the catalytic origins, which remains a challenge. Here, 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 is described. 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). It is proposed and confirmed that the OSSs are the catalytic activity origins for crystalline materials. The theory on 2H-MoTe
APA:
Li, G., Xu, Y., Song, Z., Yang, Q., Zhang, Y., Liu, J.,... Felser, C. (2022). Obstructed Surface States as the Descriptor for Predicting Catalytic Active Sites in Inorganic Crystalline Materials. Advanced Materials, 34(26). https://doi.org/10.1002/adma.202201328
MLA:
Li, Guowei, et al. "Obstructed Surface States as the Descriptor for Predicting Catalytic Active Sites in Inorganic Crystalline Materials." Advanced Materials 34.26 (2022).
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