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Trifunctional electrocatalysts of Ni atom anchored HGY with robust performance for OER, ORR and HER

https://doi.org/10.2139/ssrn.7038765
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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Enhanced electrocatalytic activity with an incorporation of oxygen on the surface of di-nickel di-selenide for water splitting: A DFT-based computational design
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Two dimensional holey graphyne: An excellent anode and anchoring material for metal–ion and metal–sulfur batteries
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High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight
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High-capacity reversible hydrogen storage in scandium decorated holey graphyne: Theoretical perspectives
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Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction
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Lithium decorated Ѱ-graphene as a potential hydrogen storage material: Density functional theory investigations
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Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT
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Transition metal atoms anchored 2D holey graphyne for hydrogen evolution reaction: Acumen from DFT simulation
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Improving hydrogen evolution catalytic activity of 2D carbon allotrope biphenylene with B, N, P doping: Density functional theory investigations
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Transition metals decorated holey graphyne as a potential catalyst for electrocatalytic nitrogen reduction to ammonia
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Interface and electronic structure regulation of Mo-doped NiSe2-CoSe2 heterostructure aerogel for efficient overall water splitting
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Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes
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Graphene Activation Explains the Enhanced Hydrogen Evolution on Graphene-Coated Molybdenum Carbide Electrocatalysts
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First-Principles Calculations of Holey Graphyne for Sensing Nitrogen-Containing Gases and Humidity
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Colossal figure of merit and compelling HER catalytic activity of holey graphyne
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A computational study on Pt and Ru dimers supported on graphene for the hydrogen evolution reaction: new insight into the alkaline mechanism
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
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Theoretical insight into single Rh atoms anchored on N-doped γ-graphyne as an excellent bifunctional electrocatalyst for the OER and ORR: electronic regulation of graphitic nitrogen
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Rational design and synthesis of hollow Fe–N/C electrocatalysts for enhanced oxygen reduction reaction
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Recent advanced strategies for bimetallenes toward electrocatalytic energy conversion reactions
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Recent advances in nitrogen-doped graphene-based heterostructures and composites: mechanism and active sites for electrochemical ORR and HER
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Unveiling the potential of tailored β-substituted iron-porphyrins for highly efficient oxygen reduction reactions (ORR)
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Electrically conductive metal–organic framework-based electrocatalysts: from synthesis strategies to catalytic applications
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Recent advances in oxygen reduction reaction catalysis under neutral conditions
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Transition metal-embedded Nb 2 S 2 C as a high-performance bifunctional electrocatalyst for the OER and ORR: insights from DFT simulations
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An Ab - initio study of the Y decorated 2D holey graphyne for hydrogen storage application
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Special points for Brillouin-zone integrations
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Generalized gradient approximation for the exchange-correlation hole of a many-electron system
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