Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, 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 N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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Transition metal atom doped C2N as catalyst for the oxygen reduction reaction: A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2020.07.103 ◽

2020 ◽

Vol 45 (51) ◽

pp. 27202-27209

Author(s):

Shangyu Lin ◽

Qingan Qiao ◽

Xin Chen ◽

Rui Hu ◽

Nanjun Lai

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Metal Atom ◽

Density Functional ◽

Reduction Reaction ◽

Transition Metal Atom ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study of the oxygen reduction reaction mechanism in a BN co-doped graphene electrocatalyst

Journal of Materials Chemistry A ◽

10.1039/c4ta01460j ◽

2014 ◽

Vol 2 (26) ◽

pp. 10273 ◽

Cited By ~ 62

Author(s):

Shyam Kattel ◽

Plamen Atanassov ◽

Boris Kiefer

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

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Density Functional Theory (DFT) Calculations for Oxygen Reduction Reaction Mechanisms on Metal-, Nitrogen- co-doped Graphene (M-N2-G (M = Ti, Cu, Mo, Nb and Ru)) Electrocatalysts

Electrochimica Acta ◽

10.1016/j.electacta.2017.01.100 ◽

2017 ◽

Vol 228 ◽

pp. 619-627 ◽

Cited By ~ 17

Author(s):

Mahesh Datt Bhatt ◽

Geunsik Lee ◽

Jae Sung Lee

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Reaction Mechanisms ◽

Density Functional ◽

Reduction Reaction ◽

Functional Theory ◽

Doped Graphene ◽

Co Doped

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The Transition Metal and Non-metal co-Doping Graphene for Oxygen Reduction Reaction Electrocatalysis: a Density Functional Theory Study

Bulletin of Science and Practice ◽

10.33619/2414-2948/63/18 ◽

2021 ◽

Vol 7 (2) ◽

pp. 197-207

Author(s):

Fengxiang Chen ◽

Lei Yang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Proton Exchange ◽

Central Metal ◽

Orbital Theory ◽

Functional Theory

Proton exchange membrane fuel cells (PEMFCs) are vital energy-conversion devices in a hydrogen-fueled economic. In this study, we performed density functional theory (DFT) calculations to study 4e− oxygen reduction reaction process on transition metal embedded in single and double vacancies (SV and DV) in a graphene. We calculated bonding energy and adsorption energy on CoX3 (X = B, C, N, Si, P and S) and CoX4 (X = B, C, N, Si, P and S) embedded in graphene. Our DFT results indicate that formation of CoX3 is unfeasible and the formation of CoX4 is feasible. In addition, the crucial role of ligand atoms near embedded metal atoms is revealed via the molecular orbital theory. Then the Gibbs free energy of CoX4 are calculated and the CoN4, CoS4, and CoP4 are predicted to be active for catalyzing ORR, and these also show ligand atoms’ coordination effect for catalytic activity of central metal. Furthermore, we observed that they have identical rate-determining step (RDS). This work can provide some references for transition atoms catalytic doped in carbon materials.

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Iron-zinc bimetal embedded N-doped graphene for the oxygen reduction reaction catalysis: A density functional theory study

Diamond and Related Materials ◽

10.1016/j.diamond.2021.108431 ◽

2021 ◽

pp. 108431

Author(s):

Shihong Huang ◽

Qingan Qiao ◽

Xin Chen ◽

Shenglan Qing

Keyword(s):

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Doped Graphene

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Mechanistic Study of the Electrochemical Oxygen Reduction Reaction on Pt(111) Using Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp061813y ◽

2006 ◽

Vol 110 (31) ◽

pp. 15338-15344 ◽

Cited By ~ 79

Author(s):

Matthew P. Hyman ◽

J. Will Medlin

Keyword(s):

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Mechanistic Study ◽

Functional Theory ◽

Electrochemical Oxygen

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Density functional theory study of oxygen reduction reaction on Pt/Pd3Al(111) alloy electrocatalyst

Physical Chemistry Chemical Physics ◽

10.1039/c6cp01066k ◽

2016 ◽

Vol 18 (21) ◽

pp. 14234-14243 ◽

Cited By ~ 40

Author(s):

B. B. Xiao ◽

X. B. Jiang ◽

Q. Jiang

Keyword(s):

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Intensive Research

Developing efficient catalysts for the oxygen reduction reaction (ORR) to reduce cathode Pt loading without sacrificing the performance has been under intensive research.

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