Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites

Chen, Xin; Chang, Junbo; Yan, Huijun; Xia, Dingguo

doi:10.1021/acs.jpcc.6b08560

Cited by 46 publications

(28 citation statements)

References 33 publications

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“…25 In addition to doping by nonmetallic elements, doping by metal (C 58 Pt and C 59 Pt) could also modify the electronic structure of C 60 , as demonstrated by Hayashi. 26 However, C 59 Pt was easily poisoned by the oxygen-containing species, which was demonstrated in a previous work. 27 For many carbon materials, they not only possess higher ORR activity (eg, heteroatoms-doped fullerene mentioned above) but also have excellent catalytic activity for CO oxidation, such as heteroatoms-doped graphene.…”

Section: Introductionmentioning

confidence: 76%

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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

Chen

Chang

et al. 2019

Int J Energy Res

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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 the closest binding energy compared with the Pt(111) surface. Further analysis of the free energy change of ORR indicates that C58Co, C58Ni, and C58Fe have different degrees of catalytic activities, with the calculated free energy change of rate‐determining step of −0.70, −0.32, and −0.04 eV, respectively. On the basis of the above results, the C58Co obviously has the highest ORR activity, with a relatively small overpotential of 0.53 V. In addition, the adsorption free energy of OH can be used as a good descriptor for ORR activity due to the nearly linear relationships between ∆G*OOH, ∆G*O, and ∆G*OH. At last, the catalytic property of C58Co toward CO oxidation reaction is also explored. The calculated results show that CO oxidation on C58Co follows LH mechanism and the rate‐determining step is recognized as *CO + *O2 → *OOCO, with the energy change of −0.13 eV.

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Section: Introductionmentioning

confidence: 76%

“…The study of relative energy curve has been approved as an efficient method to estimate the catalytic ability of the catalysts. 59 Figure 4 depicted the relative energy curve for the CO oxidation on C 58 Co via LH mechanism. Obviously, O 2 and CO coadsorption on the C 58 Co is exothermic.…”

Section: Co Oxidationmentioning

confidence: 99%

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

Chen

Chang

et al. 2019

Int J Energy Res

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“…As is well‐known that the relative energy change diagram of each reaction step is an effective method for evaluating the catalytic performance of the oxygen reduction catalyst . The ORR process include 4e − and 2e − reduction pathways, with the final reduction product of the former is H 2 O while the latter is H 2 O 2 .…”

Section: Resultsmentioning

confidence: 99%

Cobalt‐based coordination polymer as high activity electrocatalyst for oxygen reduction reaction: Catalysis by novel active site CoO ₄ N ₂

Chen

Lai

2019

Int J Energy Res

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Summary [{Co3(μ3‐OH)(BTB)2(BPE)2}{Co0.5N(C5H5)}] (Co‐CP) as a coordination polymer for catalyzing oxygen reduction reaction (ORR) has recently been reported to exhibit high ORR performance because of its novel structural characteristics. Nevertheless, the detailed mechanism remains far from enough. Herein, first‐principles study of the ORR process of Co(C6H5CO2)2(C5H5N)2 is carried out, which is the constructed model of monomeric unit for this compound. Most interestingly, the calculated results uncover that in the second proton transfer step, the active site contributes to the reaction is not only the Co atom, but also the O and N atoms which are directly bonded to the Co atom that construct a novel active site CoO4N2. Further analysis of the electronic structure demonstrates that the Co, O, and N atoms in the CoO4N2 local structure have participated the electron transfer during the entire ORR process. By analyzing the relative energy changes of whole reaction, it can find that the favorable ORR pathway on the Co(C6H5CO2)2(C5H5N)2 is the 4e− pathway, and the overpotential of ORR on Co(C6H5CO2)2(C5H5N)2 is calculated as 0.43 V, which is consistent with experimental observation and lower than that on the Pt(111). Furthermore, the results of first‐principles molecular dynamics simulations and density of states (DOS) show that Co(C6H5CO2)2(C5H5N)2 presents good stability. And it also possesses high anti‐poisoning ability to some impurity gases such as CO, NO, and NH3.

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“…Hence, attention is turned to technology involving fuel cell; the technology which has the capability of stressless conversion of chemical energy to electrical energy with a high power density . The oxygen reduction reaction (ORR) is one of the most important cathodic electrochemical reactions, which takes place in energy conversion devices such as fuel cell and energy storage devices such as metal‐air batteries . Nevertheless, the ORR is a slow and highly irreversible electrochemical reaction .…”

Section: Introductionmentioning

confidence: 99%

In‐Situ Electrodeposition of Rhodium nanoparticles Anchored on Reduced Graphene Oxide nanosheets as an Efficient Oxygen Reduction Electrocatalyst

Sookhakian

Tong

Alias

2020

Applied Organom Chemis

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A simple, versatile, and cost‐effective one‐pot electrochemical deposition is used to fabricate rhodium (Rh) nanoparticles decorated surface of reduced graphene oxide (rGO) functionalized glassy carbon electrode (GCE) for oxygen reduction reaction (ORR) in alkaline media. The chemical and physical structure of the sample is probed via transmission electron microscopy, rotating disk electrode (RDE), X‐ray photoelectron spectroscopy, linear sweep voltammetry, and Raman spectroscopy. The synergistic effects between the unique properties of Rh nanoparticles and rGO creates such innovative hybrid that exhibits a catalytic activity comparable to that of the commercial platinum electrocatalyst (Pt/C). As a result, the as‐electrodeposited Rh@rGO hybrid exhibits outstanding ORR activity in alkaline media, as evidenced by a larger diffusion‐limited current, greater positive onset potential, much better stability and methanol tolerance than Pt/C under the same conditions.

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Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites

Cited by 46 publications

References 33 publications

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

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

Cobalt‐based coordination polymer as high activity electrocatalyst for oxygen reduction reaction: Catalysis by novel active site CoO ₄ N ₂

In‐Situ Electrodeposition of Rhodium nanoparticles Anchored on Reduced Graphene Oxide nanosheets as an Efficient Oxygen Reduction Electrocatalyst

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Boron Nitride Nanocages as High Activity Electrocatalysts for Oxygen Reduction Reaction: Synergistic Catalysis by Dual Active Sites

Cited by 46 publications

References 33 publications

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

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

Cobalt‐based coordination polymer as high activity electrocatalyst for oxygen reduction reaction: Catalysis by novel active site CoO 4 N 2

In‐Situ Electrodeposition of Rhodium nanoparticles Anchored on Reduced Graphene Oxide nanosheets as an Efficient Oxygen Reduction Electrocatalyst

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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

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

Cobalt‐based coordination polymer as high activity electrocatalyst for oxygen reduction reaction: Catalysis by novel active site CoO ₄ N ₂