Assembly of low-voltage driven co-production of hydrogen and sulfur via Ru nanoclusters on metal-sulfur coordination: Insights from DFT calculations

Min, Ahreum; Maheskumar, Velusamy; Lee, Dong Hyeon; Kumar, Anuj; Moon, Cheol Joo; Senthil, Raja Arumugam; Choi, Myong Yong

doi:10.1016/j.jechem.2024.08.002

Journal of Energy Chemistry

2024

DOI: 10.1016/j.jechem.2024.08.002

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Assembly of low-voltage driven co-production of hydrogen and sulfur via Ru nanoclusters on metal-sulfur coordination: Insights from DFT calculations

Ahreum Min,

Velusamy Maheskumar,

Dong Hyeon Lee

et al.

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Cited by 7 publications

References 60 publications

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Deciphering the Electronic Coupling Dynamics of Laser‐induced Ru/Cu Electrocatalyst for Dual‐Side Hydrogen Production and Formic Acid Co‐synthesis via DFT Analysis

Sarsenov,

Senthil,

Min

et al. 2024

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Herein, a straightforward approach using pulsed laser technology to synthesize selective hexagonal‐close‐packed (hcp) Ru nanoparticles attached to Cu nanospheres (Ru/Cu) as bifunctional electrocatalyst for catalyzing the hydrogen evolution reaction (HER) and formaldehyde oxidation reaction (FOR) are reported. Initially, Ru‐doped CuO flakes are synthesized using a coprecipitation method followed by transformation into Ru/Cu composites through a strategy involving pulsed laser irradiation in liquid. Specifically, the optimized Ru/Cu‐4 composite not only demonstrates a low overpotential of 182 mV at 10 mA·cm−2 for the HER but also an ultralow working potential of 0.078 V (versus reversible hydrogen electrode) for the FOR at the same current density. Remarkably, the FOR∥HER‐coupled electrolyzer employing the Ru/Cu‐4∥Ru/Cu‐4 system achieves H2 production at both electrodes with a cell voltage of 0.42 V at 10 mA·cm−2 while co‐synthesizing formic acid. Furthermore, density functional theory analyses elucidate that the superior activity of the Ru/Cu composite originates from optimized adsorption energies of reactive species on the catalyst surfaces during the HER and FOR, facilitated by the synergistic coupling between Ru and Cu. This study presents an alternative strategy for synthesizing highly effective electrocatalytic materials for use in energy‐efficient H2 production with the cosynthesis of value‐added chemicals suitable for practical applications.

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Deciphering the Electronic Coupling Dynamics of Laser‐induced Ru/Cu Electrocatalyst for Dual‐Side Hydrogen Production and Formic Acid Co‐synthesis via DFT Analysis

Sarsenov,

Senthil,

Min

et al. 2024

Small

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Laser‐Regulated Iridium‐Diffused Nitrogen–Carbon Sites for Enhanced Hydrazine‐Assisted Alkaline Seawater Splitting and Zinc–Hydrazine Batteries

Moon,

Maheskumar,

Min

et al. 2024

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The current study presents a quick and simple method for synthesizing Ir nanoclusters decorated on an N‐doped carbon (NC) matrix via pulsed laser ablation in liquid, followed by pyrolysis. The resulting Ir–NC material acts as a dual‐functional electrocatalyst, efficiently facilitating hydrogen generation through the hydrazine oxidation reaction (HzOR) and the hydrogen evolution reaction (HER) in alkaline seawater. The optimized Ir–NC‐2 catalyst exhibits a low operating potential of 23 mV versus the reversible hydrogen electrode for HzOR and a remarkably low overpotential of 24 mV for HER, achieving a current density of 10 mA cm−2 in alkaline seawater, surpassing the performance of the Pt/C catalyst. Notably, the Ir–NC‐2 catalyst also demonstrates superior dual‐functionality in overall hydrazine‐assisted seawater splitting, requiring only 0.1 V at 10 mA cm−2 while maintaining stability. Moreover, density functional theory calculations reveal that the strong electronic interaction between the Ir nanoclusters and the NC matrix enhances mass transfer and electron conductivity, significantly boosting HER activity and accelerating the kinetics of hydrazine dehydrogenation. Consequently, the Ir–NC‐2 catalyst performs efficiently in a Zn–hydrazine battery, achieving high energy efficiency of 95.5% and demonstrating excellent stability for 120 h (360 cycles), indicating its potential for practical applications.

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Insights into dual-functional catalytic activity of laser-driven CoGaIr-LDH nanosheets in water electrolysis for green hydrogen production via in-situ Raman and theoretical analyses

Sundar Rajan,

Senthil,

Moon

et al. 2024

Chemical Engineering Journal

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Assembly of low-voltage driven co-production of hydrogen and sulfur via Ru nanoclusters on metal-sulfur coordination: Insights from DFT calculations

Cited by 7 publications

References 60 publications

Deciphering the Electronic Coupling Dynamics of Laser‐induced Ru/Cu Electrocatalyst for Dual‐Side Hydrogen Production and Formic Acid Co‐synthesis via DFT Analysis

Deciphering the Electronic Coupling Dynamics of Laser‐induced Ru/Cu Electrocatalyst for Dual‐Side Hydrogen Production and Formic Acid Co‐synthesis via DFT Analysis

Laser‐Regulated Iridium‐Diffused Nitrogen–Carbon Sites for Enhanced Hydrazine‐Assisted Alkaline Seawater Splitting and Zinc–Hydrazine Batteries

Insights into dual-functional catalytic activity of laser-driven CoGaIr-LDH nanosheets in water electrolysis for green hydrogen production via in-situ Raman and theoretical analyses

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