Fig. 5: Theoretical calculations of PMS adsorption and activation on Al-Co TCPP and Ce-Co TCPP. | Nature Communications

Fig. 5: Theoretical calculations of PMS adsorption and activation on Al-Co TCPP and Ce-Co TCPP.

From: Breaking the oxo-wall for Co(IV)-oxo species and their nanoconfined catalytic performance within Ce-Co lamellar membrane

Fig. 5: Theoretical calculations of PMS adsorption and activation on Al-Co TCPP and Ce-Co TCPP.

a Differential charge density for PMS adsorption on Al-Co TCPP (left) and Ce-Co TCPP (right). Yellow and cyan regions indicate electron accumulation and depletion, respectively. b, c Schematic illustration of the reaction pathways for Co(IV) = O generation on Ce-Co TCPP and Al-Co TCPP via PMS activation, respectively. The (*) denotes the adsorption site. d Energy profiles of the reaction pathways. Blue, brown, red, white, gray, light blue, and yellow-green spheres represent Co, C, O, H, N, Al, and Ce atoms. Source data are provided as a Source Data file.

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