2019
DOI: 10.1002/er.4768
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Exploring the catalytic activity of metal‐fullerene C 58 M (M = Mn, Fe, Co, Ni, and Cu) toward oxygen reduction and CO oxidation by density functional theory

Abstract: Summary In the present work, the catalytic activity of metal‐fullerene C58M (M = Mn, Fe, Co, Ni, and Cu) toward oxygen reduction reaction (ORR) and CO oxidation has been explored by detailed density functional theory calculations. Firstly, the binding energy of various ORR species (OOH, O, and OH) on C58M and the corresponding adsorption structures are calculated. The results show that the adsorption strength of any ORR species on C58M follows the order of C58Mn > C58Fe > C58Co > C58Ni > C58Cu and C58Co shows … Show more

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Cited by 14 publications
(14 citation statements)
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“…It should be noted that, if the relative energy change of every ORR process is converted to the Gibbs free energy profiles based on above theory, the ORR overpotential ( η ORR ) can be obtained. The η ORR is estimated as η ORR = Δ G min /e + 1.23, in which ∆ G min is the smallest variation in Gibbs free energy during the entire ORR process . The calculated free energy changes of each electron transfer step for Pathway I and II are shown in Table .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…It should be noted that, if the relative energy change of every ORR process is converted to the Gibbs free energy profiles based on above theory, the ORR overpotential ( η ORR ) can be obtained. The η ORR is estimated as η ORR = Δ G min /e + 1.23, in which ∆ G min is the smallest variation in Gibbs free energy during the entire ORR process . The calculated free energy changes of each electron transfer step for Pathway I and II are shown in Table .…”
Section: Resultsmentioning
confidence: 99%
“…The η ORR is estimated as η ORR = ΔG min /e + 1.23, in which ΔG min is the smallest variation in Gibbs free energy during the entire ORR process. 45 The calculated free energy changes of each electron transfer step for Pathway I and II are shown in Table 3. Therefore, the η ORR of Pathway I is 0.43 V, which is consistent with experimental observation (0.42 V).…”
Section: Whole Pathways Of Orrmentioning
confidence: 99%
“…Moreover, once the defects formed, it is generally di cult to removed, eg., the recovery of the CNTs from the SW defect needs to overcome a very high barrier to ca 6eV [9]. We all know that Fe, Co and Ni nanocrystals have been used for organic pollutant removal due to their low cost and high catalytic activity [10][11][12][13][14][15][16][17][18][19][20][21][22][23]. Liu and coworkers report that the defect-rich Pt-M (M = Fe, Co, Ni) ultrathin nanowires can be used as electrode to enhance methanol electrooxidation.Fu et al study that PtM (M = Fe, Co, Ni) bimetallic nanoclusterscan be used as active and methanol-tolerant to enhance catalytic performances for the reactions of oxygen reduction.…”
Section: Introductionmentioning
confidence: 99%
“…11,12 Carbon-based materials have been regarded as the most possible alternatives to Pt-based material due to their abundance, low cost, and excellent stability. [13][14][15] As a 2D carbon-based materials, graphene has been demonstrated to be an effective ORR catalyst, especially heteroatoms-doped graphene. 16,17 The introduction of heteroatoms, such as nitrogen, sulfur, phosphorus, or boron atom, into graphene lattice has shown an improved ORR catalytic activity.…”
Section: Introductionmentioning
confidence: 99%