A First-Principles Study of the Role of Quaternary-N Doping on the Oxygen Reduction Reaction Activity and Selectivity of Graphene Edge Sites

Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

“…This oversimplification of the reaction path is a serious issue, primarily because it leads to incorrect conclusions. Some authors [21,22], recognizing the limitations of bulk graphene N species as attractive sites for O 2 adsorption, have proposed a prominent role of the quaternary N atoms at the graphene edges, especially in the case of N-doped graphene nanoribbons (NR). Other critical issues in the use of doped graphene as electrocatalysts for ORR regard i) the activation barriers for the proton/electron transfers along the full reduction process, arising at the equilibrium potential, which require a potential bias to be applied to the fuel cell and ii) the selectivity towards the 4 e  associative path.…”

Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

“…Due to the complex surface groups and the porous structures of carbon catalysts, the dependence of the adsorption and oxidation of SO 2 on the surface species and the local geometry is still an open question [7][8][9][10][11]. Graphene (GP), with a well defined atom-thick hexagonal structure, could be functionalized as a model catalyst of carbon materials so as to provide some deep insights [12][13][14][15][16].…”

A Review of Carbon-Composited Materials as Air-Electrode Bifunctional Electrocatalysts for Metal–Air Batteries

“…For NPMC-1000 rechargeable ZABs, the battery cycled stably for 180 discharge/charge cycles over a period of 30 h at 2 mA cm −2 . According to DFT calculations, these tested battery performances are induced by the synergistic effects of N, P co-doping along with graphene edges for the improvement of bifunctional electrocatalytic activity toward OER and ORR [76].…”