Fig. 9 | npj Computational Materials

Fig. 9

From: A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts

Fig. 9

a Schematic illustration of microstructure of defective carbon nanocage b corresponding HRTEM image, (c) Free energy of different defects along the reaction steps by DFT calculations considering the solution effect at 298.15 K, where “g” and “*” represent the gaseous state and chemisorption, respectively (reproduced with permission from ref. 39, Copyright© The Royal Society of Chemistry 2015). d Schematic of the fabrication of NGM materials. e Scheme of GNR with different N-containing species or topological defects. f Volcano plots (η vs ∆GOH*) of different defects and N species in GNRs towards ORR and OER g Free energy versus different reaction coordinate on C5 + 7 defect towards ORR at pH = 0. (Reproduced with permission from ref. 99, Copyright© WILEY-VCH 2016)

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