DFT Investigation of the Electronic and Catalytic Effects of Ni–Co–V Alloy Structures on the Theoretical Hydrolysis of NaBH₄

Meryem Sena Akkuş

doi:10.53433/yyufbed.1781393

September 10, 2025

DFT Investigation of the Electronic and Catalytic Effects of Ni–Co–V Alloy Structures on the Theoretical Hydrolysis of NaBH₄

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Key Points

The study aims to explore the electronic and catalytic properties of Ni–Co–V alloys in the hydrolysis of sodium borohydride.
Utilized density functional theory (DFT) to analyze Ni–V, Co–V, and Ni–Co–V alloy clusters.
Compared catalytic behavior of clean clusters versus those adsorbing NaBH₄ + H₂O reaction complexes.
Conducted structural optimizations and electronic structure analyses.
HOMO–LUMO energy gap systematically decreases upon NaBH₄ adsorption, indicating increased surface reactivity.
Thermodynamic calculations show all reaction complexes are highly stable in aqueous conditions with strong negative enthalpy and Gibbs free energy values.
Ni-rich and synergistic Ni–Co–V alloys demonstrate excellent electronic adaptability and structural stability for efficient NaBH₄ hydrolysis.

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Implication

DFT investigation reveals catalytic effects of Ni–Co–V alloys on hydrogen production from sodium borohydride hydrolysis, indicating efficient candidates for energy applications.

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Meryem Sena Akkuş (2025) studied this question.

synapsesocial.com/papers/69f6e5ac8071d4f1bdfc649a https://doi.org/10.53433/yyufbed.1781393

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DFT Investigation of the Electronic and Catalytic Effects of Ni–Co–V Alloy Structures on the Theoretical Hydrolysis of NaBH₄

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Abstract

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DFT Investigation of the Electronic and Catalytic Effects of Ni–Co–V Alloy Structures on the Theoretical Hydrolysis of NaBH₄

Key Points

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