Fig. 4: DFT calculations and the mechanism of catalytic selectivity. | Nature Communications

Fig. 4: DFT calculations and the mechanism of catalytic selectivity.

From: Catalytically potent and selective clusterzymes for modulation of neuroinflammation through single-atom substitutions

Fig. 4

a Demonstration of atomic doping: surface and oligomer replacement. b Doped atom caused change in bonds: the more rigid Cu-S bond and the more flexible Cd-S bond. The flexibility of Cd allows the angular motion. c Mechanism and d, e energies profiles of catalytic process of the SOD and CAT processes. The black dotted line indicates that the catalytic products may be connected to other processes. Energy profiles and geometry structures of the intermediate states of f SOD and g CAT process in the lower panel. Align optimized intermediate structures (normal color) and transition structures (black).

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