Computational Insight into TM-N _<i>x</i> Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions.

The amount of electronic charges transferred to the O atom from the metal center in the O* intermediate is almost the same for the three cases of Co@G, Co–N 2 @G, and Co–N 4 @G. However, in the cases of OH* and OOH* intermediates, it is very clear from the Bader charge analysis that the charge transfer is quite significant in Co–N 4 @G followed by Co–N 2 @G compared to the other remaining systems.

also in 5,695 other papers