Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes
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approximately equally suitable for OER. For the four-step OER process, however, our reaction barrier calculations showed a clear difference in the rate-determining *OOH formation step between the two systems, with barrier heights differing by more than 0.4 eV. Thus, the simple thermodynamic model may alone be insufficient for identifying optimal OER sites. Of the remaining three reaction steps, the two H2O forming ones were found to be barrierless in all cases. We also performed solvent-free barrier calculations on NCNTs and undoped CNTs.
Substantial differences were observed in the energies of the intermediates when the solvent was present. In general, the observed low activation energy barriers for these reactions corroborate both experimental and theoretical findings of the utility of NCNTs for OER catalysis.
|Number of pages||8|
|Journal||Journal of Physical Chemistry C|
|Publication status||Published - 1 Jun 2018|
|MoE publication type||A1 Journal article-refereed|