Figure 1 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 1

Caption

Rare-earth induced gradient orbital coupling regime: (a) Qualitative molecular orbital diagram from metal-oxygen interaction in symmetry group of Td and Oh, where the irreducible representations of symmetry refer to canonical Mulliken terms. (b) Band projection view of rare-earth-induced gradient orbital coupling for directing oxygen electrocatalysis contributed by [REO6], [MTO4], and [MOO6]. The whole formation framework is constructed by ionization of metal cations (IRE for rare-earth in Oh, IT for metal in Td, IO for metal in Oh field), electron affinity of anion oxygen Ao, and crystal-field interaction. In crystal-field interaction, the energy term is typically correlated with charge q and Madelung potential VM of chemical species. 

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©Hao Li et al.

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