Figure 1 (IMAGE)

Advanced Institute for Materials Research (AIMR), Tohoku University

Figure 1

Caption

(a) Outline of the data mining process, which involves selecting candidate elements for M, conducting DFT optimizations of structure, and discarding structures which are unstable. (b) Volcano plot of the Gmax as a function of GHO* and GO*. A lower Gmax indicates a higher efficiency to produce singlet oxygen. (c) Schematic of the screening approach and illustration of examples of M-N4 structures (M = Fe, Co, Mn, Cu, and Ni). (d) GO*, GOH* and Gmax of M-N4 structures (M = Fe, Co, Mn, Cu, and Ni). The arrow represents the enhanced theoretical activity. 

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©Hao Li

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