Ontology highlight
ABSTRACT:
SUBMITTER: Su HY
PROVIDER: S-EPMC8152721 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Su Hai-Yan HY Ma Xiufang X Sun Keju K Sun Chenghua C Xu Yongjun Y Calle-Vallejo Federico F
Chemical science 20200323 16
Reactivity trends on transition metals can generally be understood through the d-band model, but no analogous theory exists for transition metal oxides. This limits the generality of analyses in oxide-based catalysis and surface chemistry and has motivated the appearance of numerous descriptors. Here we show that oxygen vacancy formation energy (Δ<i>E</i> <sub>Vac</sub>) is an inexpensive yet accurate and general descriptor for trends in transition-state energies, which are usually difficult to ...[more]