Probing the activity of transition metal M and heteroatom N co-doped in vacancy fullerene (M-N-C, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory.

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N co-doped in vacancy fullerene (M-N-C, M = Fe, Co, and Ni). Mulliken charge analysis shows that the metal center is the reaction site of ORR. PDOS analysis indicates that in M-N-C, the interaction between Fe-N-C and the adsorbate is the strongest, followed by Co-N-C and Ni-N-C.

The theoretical chemical calculations clarify the mechanism of beta-alkylation of 1-phenylethanol with benzyl alcohol catalyzed by iron(ii) acetylacetonate methods.

Iron(ii) acetylacetonate was suggested to be a better catalyst of the β-alkylation of 1-phenylethanol with benzyl alcohol to form 1,3-diphenyl-1-propanol. DFT calculations have been performed to study the internal mechanism, the structures of intermediates and transition states, and the exchange of electronic density in detail. The energetic results show that this β-alkylation reaction proceeds the hydrogen autotransfer mechanism and the catalytic cycle includes three sequential stages: (1) alcohol oxidation to produce aldehyde associated with hydride anion transfer, (2) cross-aldol condensation to form a chalcone and (3) chalcone reduction with multi-step hydrogenation.