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The mechanisms for oxygen reduction reaction (ORR) on the metal-free phosphorus doped graphene (P-Gra) support are investigated using the density function theory (DFT) calculations. It is found that all the ORR species can be strongly adsorbed on the P-Gra except for the H2O molecule. Our calculation results show that all of the possible ORR elementary reactions could take place within a small region...
The integrated mechanism of the catalytic oxidation of NO by N2O on the metal-free support of nitrogen doped graphene (NG) is investigated using density function theory calculations. The results indicate that the N2O can be intensively adsorbed on NG support, while the NO, N2, NO2 are all weakly adsorbed. In the oxidation process, a two-step mechanism is identified: the dissociation of N2O followed...
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