Fine-Tuning of Boron Nano-rings with First Row Transition Metals to act as Single-Atom Catalyst for Hydrogen Evolution Reaction

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dc.contributor.authorASIF BILAL
dc.date.accessioned2025-12-09T09:55:20Z
dc.date.available2025-12-09T09:55:20Z
dc.date.issued2024
dc.description.abstractIn the hunt for long-term Renewable Energy sources, Scientists and Researchers has expressed a strong interest in the Hydrogen evolution process (HER). Single-atom catalysts are regarded as extremely promising for future electro-catalysis due to properties such as excellent thermal stability and good electrical conductivity. The viability of First Row Transition Metals (Fe-Zn) adorning Boron Nano-rings (H* TMs@B12) as SACs for the HER is investigated using Density Functional Theory. The study looks into the Geometry and Electrical properties of doped Boron Nano-rings (Fe@B12, Co@B12, Ni@B12, Cu@B12, and Zn@B12). All calculations are based on the ωB97XD/6-31+G(d,p) level of theory. Among these, Zn@B₁₂ with a ∆GH* value of 0.238 eV, displays the highest activity due to its proximity to zero. Zn@B₁₂ exhibits remarkable stability (Eint = -0.21 eV). Doping with Zn considerably reduces the HOMO-LUMO gap of the Nano-cluster (from 6.80 to 4.84 eV), resulting in improved Conductive capabilities for the new catalyst. After the adsorption, Energy gap (Egap) for H*-Zn@B₁₂ is the smallest at 4.84 eV, and increase to 6.80 eV, followed by H*-B₁₂. The decrease in Energy gaps improves the conductivity of B₁₂ Nano-rings doped with Transition Metals. This work emphasizes the potential use of Boron 12 Nano-rings Doped with the Transition Metals on SAC systems quite as successful for HER catalysts. The absorption of Hydrogen on doped TMs@B12 has been shown to improve the stability of Nano-clusters significantly.
dc.identifier.urihttps://escholar.umt.edu.pk/handle/123456789/15609
dc.language.isoen
dc.publisherUMT, Lhr
dc.titleFine-Tuning of Boron Nano-rings with First Row Transition Metals to act as Single-Atom Catalyst for Hydrogen Evolution Reaction
dc.typeThesis
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