Exploring TMN4-Graphene and fullerene heterostructures (TMN4-O-C58BN) as bifunctional oxygen electrocatalysts: A computational study
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Advanced Memory and Neural Computing · Electrocatalysts for Energy Conversion · Fuel Cells and Related Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (81)
Show source-provided references
1. Bimetallic Single-Atom Catalysts for Water Splitting10.1007/s40820-024-01505-2 ↗
2. Breaking the Symmetry and d-Orbital Optimization at Co Site in CoNC as Bifunctional Air Catalysts for Rechargeable Liquid and Flexible Solid-State Zn-Air Batteries10.1016/j.jcis.2025.137588 ↗
3. An Efficient and Robust Triple-phase Nanocomposite Air Electrode for Reversible Proton Ceramic fuel Cells10.1016/j.cej.2025.162395 ↗
4. Boosting Oxygen Evolution Reaction Performance on NiFe-Based Catalysts through d-Orbital Hybridization10.1007/s40820-024-01528-9 ↗
5. Types, Properties, and applications of Non-precious Oxygen Reduction Reaction Electrocatalyst: a Review10.1016/j.jechem.2025.03.045 ↗
6. Computational Screening of transition Metal-Doped Phthalocyanine Monolayers for Oxygen Evolution and Reduction10.1039/C9NA00648F ↗
7. Real-time global optimal energy management strategy for connected PHEVs based on traffic flow information10.1109/TITS.2024.3464757 ↗
8. Rational Design of Bifunctional ORR/OER Catalysts based on Pt/Pd-Doped Nb2CT2 MXene by First-Principles Calculations10.1039/C9TA12255A ↗
9. Influence of Surface Adsorption on the Oxygen Evolution Reaction on IrO2(1 1 0)10.1021/jacs.6b11932 ↗
10. Arming Ru with Oxygen-Vacancy-Enriched RuO2 Sub-Nanometer Skin Activates Superior Bifunctionality for pH-universal overall Water Splitting
11. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode10.1021/jp047349j ↗
12. Enhancing Bifunctional Electrocatalytic Activities via Metal d-Band Center lift Induced by Oxygen vacancy on the Subsurface of Perovskites10.1021/acscatal.0c01104 ↗
13. Investigation on thermal management of cylindrical lithium-ion batteries based on interwound cooling belt structure10.1016/j.enconman.2025.119962 ↗
14. Theoretical Study on ORR/OER Bifunctional Catalytic activity of Axial Functionalized Iron Polyphthalocyanine10.3390/molecules29010210 ↗
15. Pt Nanoparticle-Mn Single-Atom Pairs for Enhanced Oxygen Reduction10.1021/acsnano.3c09819 ↗
16. PtFe and Fe3C Nanoparticles Encapsulated in Fe-N-Doped Carbon Bowl Toward the Oxygen Reduction Reaction10.1016/j.ijhydene.2022.12.249 ↗
17. Self-Assembly Intermetallic PtCu3 Core with High-Index Faceted Pt Shell for High-Efficiency Oxygen Reduction10.1021/acs.nanolett.4c00111 ↗
18. Understanding the Density Dependence of the OER activity and Mechanism in Single-Atom Catalysts10.1021/acs.jpcc.4c07614 ↗
19. Multi-U-Style micro-channel in liquid cooling plate for thermal management of power batteries10.1016/j.applthermaleng.2024.123984 ↗
20. Wang · Heterogeneous Single-Atom Catalysis. Nat. Rev. Chem. · 2018 · 2 · 65
21. Simultaneous Regulation of Thermodynamic and Kinetic Behavior on FeN3P1 Single-Atom Configuration by Fe2P for Efficient Bifunctional ORR/OER10.1016/j.apcatb.2024.123796 ↗
22. Single Atoms on a Nitrogen-Doped Boron Phosphide Monolayer: a New Promising Bifunctional Electrocatalyst for ORR and OER10.1021/acsami.0c13597 ↗
23. Advances in Spin Regulation of M–N–C Single-Atom Catalysts and their applications in Electrocatalysis10.1016/S1872-2067(24)60204-4 ↗
24. Livistona Chinensis Leaves Bioorganic Frame Derived Porous Carbon Material Containing Fe–Nx active Site as Oxygen Reduction Electrocatalyst for Zinc-Air Batteries10.1016/j.jece.2025.116391 ↗
25. Proximity defect Inductive effect of Atomic Ni–N3 Sites by Te Atoms Doping for Efficient Oxygen Reduction and Hydrogen Evolution10.1016/j.jechem.2025.03.003 ↗
26. Engineering the Local Atomic Environments of Indium Single-Atom Catalysts for Efficient Electrochemical production of Hydrogen Peroxide
27. Rational Design of the First and Second Coordination Spheres for Copper Single-Atom Catalyst to boost Highly Efficient Oxygen Reduction10.1016/j.apsusc.2022.154832 ↗
28. Tailoring the d-Orbital Splitting Manner of Single Atomic Sites for Enhanced Oxygen Reduction10.1002/adma.202210757 ↗
29. P-Block Atomically Dispersed Antimony Catalyst for Highly Efficient Oxygen Reduction Reaction10.1002/anie.202108599 ↗
30. Engineering the Regulation strategy of active Sites to Explore the Intrinsic Mechanism over Single-Atom Catalysts in Electrocatalysis10.1016/j.jcis.2025.137595 ↗
31. Enhancing Oxygen Reduction Reaction Electrocatalytic Performance of Nickel–Nitrogen–Carbon Catalysts through Coordination Environment Engineering10.1002/cjoc.202400769 ↗
32. X. Rational Design of Heterogenized Molecular Phthalocyanine Hybrid Single-Atom Electrocatalyst towards Two-Electron Oxygen Reduction10.1038/s41467-023-37066-y ↗
33. Unraveling the Mechanism of Pyrrole and N-Defect Regulating CoN4 Single Atom Catalysts as a pH-universal Bifunctional Electrocatalyst for OER and ORR10.1016/j.apsusc.2023.158605 ↗
34. Interface Engineering of transition Metal–Nitrogen–Carbon by Graphdiyne for Boosting the Oxygen Reduction/Evolution Reactions: a Computational Study10.1016/j.jcis.2023.06.066 ↗
35. Manipulating Charge distribution at Organic-Inorganic Interface via Optimizing Substituents for Sustainable Water Electrolysis
36. Tailoring the interfacial interactions of van der Waals 1T-MoS2/C60 heterostructures for high-performance hydrogen evolution reaction electrocatalysis10.1021/jacs.0c08867 ↗
37. Tuning the Intermolecular Electron transfer of Low-Dimensional and Metal-Free BCN/C60 Electrocatalysts via Interfacial Defects for Efficient Hydrogen and Oxygen Electrochemistry10.1021/jacs.0c12386 ↗
38. Computational Screening on Azafullerene-Supported Bifunctional Single-Atom Catalysts for Oxygen Evolution and Reduction Reactions10.1039/D4CP03608E ↗
39. Heteroatom-Doped Fullerene C70 as Non-Metal Electrocatalysts for Oxygen Reduction and Oxygen Evolution from Computational Study10.1016/j.diamond.2022.108954 ↗
40. Single-Atom Doped Fullerene (MN4–C54) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions10.1021/acs.jpca.4c03413 ↗
41. Bilayer MN4-O-MN4 by Bridge-Bonded Oxygen Ligands: Machine Learning to Accelerate the Design of Bifunctional Electrocatalysts10.1016/j.renene.2022.12.059 ↗
42. First Principles Investigation on Cobalt–Tetracyanoquinodimethane Monolayer for Efficient Bi-Functional Single Atom Electrocatalyst10.1016/j.jelechem.2021.115602 ↗
43. Investigation of Bifunctionality of FePc-Functionalized Graphene for Enhanced ORR/OER activity
44. Unravelling the Origin of Bifunctional OER/ORR activity for Single-Atom Catalysts Supported on C2N by DFT and machine learning10.1039/D1TA04256D ↗
45. Bifunctional Electrocatalysts for Oxygen Reduction and Oxygen Evolution: a Theoretical Study on 2D Metallic WO2-Supported Single Atom (Fe, Co, or Ni) Catalyst10.1039/D1CP00540E ↗
46. Single Metal Atom Supported on N-doped 2D Nitride Black Phosphorus: an Efficient Electrocatalyst for the Oxygen Evolution and Oxygen Reduction Reactions10.1021/acs.jpcc.1c02193 ↗
47. Hydroxyl Group Modification Improves the Electrocatalytic ORR and OER activity of Graphene Supported Single and Bi-Metal Atomic Catalysts (Ni, Co, and Fe10.1039/C9TA08661G ↗
48. Heterojunction of MXenes and MN4-Graphene: Machine Learning to Accelerate the Design of Bifunctional Oxygen Electrocatalysts10.1016/j.jcis.2024.03.073 ↗
49. Size-Dependent Electrocatalytic activity of ORR/OER on Palladium Nanoclusters Anchored on Defective MoS2 Monolayers10.1039/D0NJ03645E ↗
50. First-Principles Investigations on Effects of B-Site Substitution (B = Mn, Fe, and Co) on La-based Perovskite Oxides as Bifunctional Electrocatalysts for Rechargeable Metal-Air Batteries10.1002/adts.202301235 ↗
51. Mixing Thermodynamics and Electronic Structure of the Pt1-xNix (0 ≤ x ≤ 1) Bimetallic Alloy10.1039/C9RA02320H ↗
52. Single Ir Atom Anchored in Pyrrolic-N4 Doped Graphene as a Promising Bifunctional Electrocatalyst for the ORR/OER: a Computational Study10.1016/j.jcis.2021.09.045 ↗
53. Intrinsic properties affecting the catalytic activity of 3d transition-metal carbides in Li–O2 battery10.1021/acs.jpcc.8b04285 ↗
54. Exploring the Oxygen Electrode Bi-Functional activity of Ni-N-C-Doped Graphene Systems with N, C Co-Ordination and OH Ligand effects10.1039/D0TA06335E ↗
55. Investigating the Adsorption Performance of CO, NO, NO2, NH3, and H2S Molecules on C9N4 through DFT for potential Gas Sensor applications10.1016/j.colsurfa.2024.133716 ↗
56. Cobalt porphyrin supported on graphene/Ni(111) surface: Enhanced oxygen evolution/reduction reaction and the role of electron coupling10.1016/j.cattod.2018.10.056 ↗
57. High-Throughput Screening of Promising Bifunctional Catalysts for OER/ORR in Disulfides
58. Accelerating Charge Separation in p–n Heterojunction Photocathode for Photoelectrochemical Oxygen Reduction and Evolution in Photo-Enhanced Zinc-Air Battery10.1016/j.jcis.2024.11.024 ↗
59. Single-Atom Rhodium on Defective g-C3N4: a Promising Bifunctional Oxygen Electrocatalyst10.1021/acssuschemeng.0c09192 ↗
60. Tackling the activity and Selectivity challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts10.1021/jacs.9b13349 ↗
61. Trifunctional Electrocatalysts of Single transition Metal Atom Doped g-C4N3 with High Performance for OER, ORR and HER10.1016/j.ijhydene.2023.09.298 ↗
62. Computational Insight into TM-Nx embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions10.1021/acsphyschemau.2c00003 ↗
63. Electrolysis of Water on Oxide Surfaces10.1016/j.jelechem.2006.11.008 ↗
64. Comparison of Reaction Energetics for Oxygen Reduction Reactions on Pt(100), Pt(111), Pt/Ni(100), and Pt/Ni(111) surfaces: a First-Principles Study10.1021/jp400388v ↗
65. Metallated Graphynes as a Bifunctional Electrocatalyst for Oxygen Reduction and Oxygen Evolution Reactions: a DFT Study
66. The Sabatier Principle in Electrocatalysis: Basics, Limitations, and extensions10.3389/fenrg.2021.654460 ↗
67. Understanding Catalytic activity Trends in the Oxygen Reduction Reaction10.1021/acs.chemrev.7b00488 ↗
68. Enabling Multifunctional Electrocatalysts by Modifying the Basal Plane of Unifunctional 1T′-MoS2 with Anchored transition Metal Single Atoms10.1039/D1NR02251B ↗
69. Why the breaking of the OOH versus OH Scaling Relation might Cause Decreased Electrocatalytic activity
70. Establishing a Theoretical Insight for Penta-Coordinated Iron-Nitrogen-Carbon Catalysts toward Oxygen Reaction10.1007/s12274-022-4318-2 ↗
71. Theoretical Investigation on the OER and ORR activity of Graphene-based TM–N3and TM–N2X (X = B, C, O, P) Single Atom Catalysts by Density Functional Theory Calculations10.1039/D4CP03779K ↗
72. Simultaneously Achieving High activity and Selectivity toward Two-Electron O2 Electroreduction: the Power of Single-Atom Catalysts10.1021/acscatal.9b02778 ↗
73. Enabling Direct H2O2 production through Rational Electrocatalyst Design10.1038/nmat3795 ↗
74. TMN4 complex embedded graphene as bifunctional electrocatalysts for high efficiency OER/ORR10.1016/j.jechem.2020.07.018 ↗
75. Designing ffuorographene with FeN4 and CoN4 moieties for oxygen electrode reaction: a density functional theory study10.1016/j.apsusc.2020.147846 ↗
76. Trifunctional electrocatalysts of single transition metal atom doped g-C4N3 with high performance for OER, ORR and HER10.1016/j.ijhydene.2023.09.298 ↗
77. Effect of Strain on the Reactivity of Metal Surfaces10.1103/PhysRevLett.81.2819 ↗
78. 1D Metal-Dithiolene Wires as a New Class of Bifunctional Oxygen Reduction and Evolution Single-Atom Electrocatalysts10.1016/j.jcat.2020.11.016 ↗
79. Theoretical screening of VSe2 as support for enhanced electrocatalytic performance of transition-metal single atoms10.1016/j.jcis.2021.01.062 ↗
80. Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations10.1021/j100135a014 ↗
81. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets10.1021/jp202489s ↗