首页|Heteroatom-doped fullerene C-70 as non-metal electrocatalysts for oxygen reduction and oxygen evolution from computational study
Heteroatom-doped fullerene C-70 as non-metal electrocatalysts for oxygen reduction and oxygen evolution from computational study
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NSTL
Elsevier
Here, we report on computational oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) efficiencies of a series of heteroatom-doped fullerene C-70 (X(Cn), with B, N, O or Si as dopant X, replacing five different types of carbon atoms (Cn, n = 1-5) on C-70). It is clarified that the X(Cn) is thermodynamically stable. delta G*OH shows a good linear relationship with delta G(*OOH) and delta G(*O). It is worth noting that the ORR overpotential values of N(C1), N(C2), N(C3) and N(C4) are 0.87 V, 0.75 V, 0.67 V and 0.73 V, respectively, which are all greater than Pt (eta(ORR) = 0.45 V), but it shows that ORR can still be catalyzed. Compared with the pristine C-70, both B and N doping can reduce OER overpotential value and improve OER performance. In particular, N(C4) (eta(OER) = 0.55 V) has the closest overpotential to traditional noble metal OER catalysts such as RuO2 (eta(OER) = 0.42 V), indicating that it can be used as a potential candidate for OER catalysts. According to the volcano plots, the best ORR and OER activities of X(Cn) appear at delta G(*OH) = 0.56 eV and delta G(*O) -delta G(*OH) = 1.78 eV, respectively. This work can provide some clues for the design and discovery of new non-metal carbon-based electrocatalysts.
Density functional theoryOxygen reduction reactionOxygen evolution reactionNon-metal electrocatalystsGRAPHENEGRAPHITEWATERLIMIT
NSTL
Elsevier
