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Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

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Academic year: 2021

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FIGURE 1 | Iron catalysts in three classes: homogeneous tetraphenyl porphyrin (Top), N-doped graphene single atom catalysts (SACs, Middle), and heterogeneous hematite (Bottom)
FIGURE 2 | CASPT2 spin splitting energetics in kcal/mol for 1E H−L (circles) and 1E H−I (triangles), as indicated in inset, of hexa-aqua (top) and hexa-ammine (bottom) transition metal complexes
FIGURE 3 | Sensitivity of spin-state splitting with respect to HF exchange (i.e.,
FIGURE 4 | (Left) Spin-splitting energetics (in kcal/mol) corresponding to 1E H − I for Cr 2+ -Co 3+ and 1E H − L for all other cases shown for hexa-aqua (Top) and hexa-ammine (Bottom) complexes
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