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author:

Wang, Feiteng (Wang, Feiteng.) [1] | Xie, Wenbo (Xie, Wenbo.) [2] | Yang, Lijun (Yang, Lijun.) [3] | Xie, Daiqian (Xie, Daiqian.) [4] | Lin, Sen (Lin, Sen.) [5]

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EI

Abstract:

In this work, the oxygen reduction reaction (ORR) process on dual-metal-nitrogen-carbon (DM-N-C) catalysts by including two important factors (potential of zero charge and potential-dependent kinetics of O-O bond cleavage) from first-principle calculations is systematically investigated. Our results reveal that the origin for the high activity of dual-metal sites can be attributed to the fact that introducing a second metal site can facilitate the O-O bond cleavage in the key OOH* intermediate during ORR and meanwhile mitigate the *OH removal issue. Importantly, we define a descriptor called 'antibonding center' that simplifies the evaluation of the kinetics. Based on the advanced approach used in this work, we demonstrate that several DM-N-C electrocatalysts including FeFeN6, FeCoN6, and CoZnN6 have high ORR activity consistent with previous experiments, and also predict MnCoN6 can be more highly stable and active for acidic ORR. This study demonstrates the advantage of the dual metal sites for the ORR in acidic electrolyte and highlights the significance of kinetics in the theoretical study of ORR electrocatalysts. © 2021 Elsevier Inc.

Keyword:

Coordination reactions Electrocatalysts Electrolytes Electrolytic reduction Iron compounds Kinetics Manganese compounds Metals Oxygen Oxygen reduction reaction Reaction kinetics Zinc compounds

Community:

  • [ 1 ] [Wang, Feiteng]Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing; 210023, China
  • [ 2 ] [Xie, Wenbo]School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast; BT9 5AG, United Kingdom
  • [ 3 ] [Yang, Lijun]Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing; 210023, China
  • [ 4 ] [Xie, Daiqian]Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing; 210023, China
  • [ 5 ] [Lin, Sen]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350002, China

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Source :

Journal of Catalysis

ISSN: 0021-9517

Year: 2021

Volume: 396

Page: 215-223

8 . 0 4 7

JCR@2021

6 . 5 0 0

JCR@2023

ESI HC Threshold:117

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 48

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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