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- W4386812196 abstract "The development of highly active and precious metal free catalysts is of great interest for electrocatalytic hydrogen evolution reaction. A lot of efforts have been devoted for catalyzing HER process through single atom catalysis (SAC), but search for robust electrocatalytic system remains a massive challenge. In this work, transition metal (TM) doped on C24 complexes have been investigated simultaneously for thermodynamic and kinetic aspects to describe the HER activity. The interaction energies of TM@C24 catalysts suggested that all the designed catalysts are thermodynamically stable (−0.15 to −5.60 eV). The best catalytic performance for HER is observed for Mn@C24 catalyst with Gibbs’s free energy (ΔGH) value of 0.07 eV. FMO analysis reveals that significant change in HOMO-LUMO gap is observed in case of HTM@C24 and validated through density of states analysis. Exchange current is obtained through volcano plot as a function Gibbs free energy for hydrogen evolution over designed SAC. The volcano plot indicates the near thermoneutral activity of Mn@C24 catalyst for HER. The kinetic aspect of the study reveals that Mn@C24 catalyst has a smaller energy barrier than reported for Pt(111) surface for both elementary reactions of HER. The key findings nominate that Mn@C24 catalyst can act as potential electrocatalyst for hydrogen evolution with low overpotential." @default.
- W4386812196 created "2023-09-18" @default.
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- W4386812196 date "2023-12-01" @default.
- W4386812196 modified "2023-10-12" @default.
- W4386812196 title "Highly efficient transition metal doped C24 electrocatalysts for hydrogen evolution reaction: Kinetic and thermodynamic aspects" @default.
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- W4386812196 doi "https://doi.org/10.1016/j.mssp.2023.107840" @default.
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