DFT-guided design and synthesis of sea cucumber-derived N, S dual-doped porous carbon catalyst for enhanced oxygen reduction reaction and Zn-air battery performance

Organic precursors for tailored synthesis of sulfur- and nitrogen-doped mesoporous carbons: a molecular design approach

“…DFT calculations on the doping effect in graphene structures for ORR performance show that S-doped carbon has a lower energy barrier in the reaction steps compared to graphitic- and pyridinic-N doped carbons. 25 This aligns with the experimental results demonstrating higher catalytic activity in SMC than NMC. Moreover, sulfur atoms exhibit high positive electron density.…”

“…Moreover, sulfur atoms exhibit high positive electron density. 25 Although direct evidence is lacking, the high positive charge density of sulfur atoms likely attracts O 2 , facilitating the smooth initiation of the ORR by cleaving the O–O bond. Despite the lower sulfur content in the mesoporous carbon compared to nitrogen content, SMC surprisingly exhibits superior ORR catalytic activity.…”