Mathematical Model of Multiphysics in the Hydrogen Evolution Reaction under Near-Neutral pH Conditions

Yang, Wei; Sun, Licheng; Bao, Jingjing; Mo, Zhengyu; Li, Jun; Zhang, Jun

doi:10.1021/acs.iecr.3c01876

Cited by 4 publications

(4 citation statements)

References 44 publications

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“…In a buffered solution, the concentration of H + is affected by the homogeneous reactions of buffer species. The reactions for various buffers are as follows , normalC normalO 2 + normalO normalH − ⇌ normalH normalC normalO 3 − ⇌ H + + normalC normalO 3 2 − goodbreak0em1em⁣ ( p K normala 8.21 ) H 2 normalP normalO 4 − ⇌ normalH normalP normalO 4 2 − + H + goodbreak0em1em⁣ ( p K normala 7.21 ) false[ normalB false( normalO normalH false) 4 false] − ⇌ H 3 normalB O 3 + normalO normalH − goodbreak0em1em⁣ ( p K normala 9.14 ) T r …”

Section: Model Descriptionmentioning

confidence: 99%

“…In a buffered solution, the concentration of H + is affected by the homogeneous reactions of buffer species. The reactions for various buffers are as follows , …”

Section: Model Descriptionmentioning

confidence: 99%

“…For example, Obata et al developed a multiphase fluid dynamics model to analyze gas–liquid two-phase flow and product crossover in a solar-driven water-splitting cell . Jang et al proposed a numerical model to analyze the impact of pressure and temperature on the performance of a water electrolysis system, revealing optimal configurations and operating conditions for hydrogen production. , Most recently, we proposed a mathematical model of multiphysics for HER in a near-neutral pH medium, and the velocity and concentration profiles were calculated at various reaction rates, buffer concentrations, gravitational accelerations, and electrode properties . However, during the computation of present multiphysics models, the electrodes are generally assumed as a planar structure or a homogeneous porous structure, in which the mass transport is dominated by diffusion.…”

Section: Introductionmentioning

confidence: 99%

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Computational Model of Two-Phase Mass Transport Dynamics for pH-Buffered Hydrogen Evolution Reactions in Porous Electrodes

Yang,

Bao,

Sun

et al. 2024

Ind. Eng. Chem. Res.

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Neutral/near-neutral water electrolysis is promising to reduce the overall cost of industrial hydrogen production. However, the current studies rarely concern the coupled interactions among the chemical/electrochemical reactions and two-phase mass transport during the hydrogen evolution reaction (HER) in the porous electrode. In this work, the geometry of a porous electrode is developed through a random growth method, and the mathematical model is then incorporated into the geometrical model to systematically investigate the interplay among these diverse processes. The developed model is solved to examine velocity and concentration profiles under various conditions. The study shows that the buffer concentration has a much more remarkable effect (117% increase in current density) on the HER performance compared to velocity (24% increase in current density). In addition, the electrode with a flow-through mode delivers a 164% higher HER current density than that with flow-by mode due to the prompted mass transport of ions and bubbles. Furthermore, the comparison study suggests that the electrode in acetic acid buffer delivers the lowest pH polarization, thereby minimizing the mass transport loss during the HER and achieving a 53% improvement in HER performance compared to that in other buffers. These results indicate that the mass transport of buffer species and bubbles in the pores of the electrode can significantly improve the HER performance. This paper concludes that the developed model can provide some guidance for the design of a porous electrode and the selection of buffer for the HER, finally advancing the understanding of the fundamental mechanisms in the buffered HER of the porous electrode.

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Section: Model Descriptionmentioning

confidence: 99%

“…In a buffered solution, the concentration of H + is affected by the homogeneous reactions of buffer species. The reactions for various buffers are as follows , …”

Section: Model Descriptionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Computational Model of Two-Phase Mass Transport Dynamics for pH-Buffered Hydrogen Evolution Reactions in Porous Electrodes

Yang,

Bao,

Sun

et al. 2024

Ind. Eng. Chem. Res.

Self Cite

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show abstract

“…In a buffered solution, the concentration of both OH – and H + is affected by the homogeneous reactions of buffer species. The reactions for various buffers are as follows − normalC normalO 2 + normalO normalH − ⇌ normalH normalC normalO 3 − ⇌ H + + normalC normalO 3 2 − ( normalp normalK a 8.21 ) H 2 normalP normalO 4 − ⇌ normalH normalP normalO 4 2 − + H + ( normalp normalK normala 7.21 ) false[ normalB false( normalO normalH false) 4 false] − ⇌ H 3 normalB O 3 + normalO normalH − ( normalp normalK normala 9.14 ) T r i s H + ⇌ T r i s + ...…”

Section: Model Descriptionmentioning

confidence: 99%

Mathematical Modeling of Multiphysics Processes in Photoelectrochemical Water Oxidation at Near-Neutral pH

Yang,

Sun,

Mao

et al. 2024

Ind. Eng. Chem. Res.

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Photoelectrochemical water splitting in neutral medium offers a promising pathway toward sustainable hydrogen production. As the core of water splitting, photoelectrochemical oxygen evolution reaction (OER) involves complex processes including light transmission and attenuation, photoelectrochemical reaction, equilibrium reactions of buffer, ion transport, bubble detachment, and two-phase flow, resulting in difficulties in revealing the interplay among processes. In this paper, a mathematical model of multiphysics is proposed for photoelectrochemical OER under near-neutral pH condition. The mathematical model is solved to investigate the effect of light intensity, buffer concentration, electrolyte flow speed, electrode surface properties, and buffer types on the mass transport and electrode OER performance. The results indicate that increasing the buffer concentration and electrolyte flow speed can effectively mitigate the pH polarization and improve the OER performance. A superaerophobic surface design remarkably facilitates the bubble detachment and the ion transport, consequently increasing the electrode's OER performance. Furthermore, the bicarbonate shows a better buffer capacity than other buffers and therefore remarkably improves the OER performance of the photoanode. This paper indicates that both two-phase flow and ion transport contribute to the photoelectrochemical OER process. The developed mathematical model can enable a deeper understanding of the fundamental processes for photoelectrochemical OER in a near-neutral pH medium.

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Components, principles, and design strategies of membrane electrode assembly

Yang,

Zhou,

Zhang

et al. 2025

PEM Water Electrolysis

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Mathematical Model of Multiphysics in the Hydrogen Evolution Reaction under Near-Neutral pH Conditions

Cited by 4 publications

References 44 publications

Computational Model of Two-Phase Mass Transport Dynamics for pH-Buffered Hydrogen Evolution Reactions in Porous Electrodes

Computational Model of Two-Phase Mass Transport Dynamics for pH-Buffered Hydrogen Evolution Reactions in Porous Electrodes

Mathematical Modeling of Multiphysics Processes in Photoelectrochemical Water Oxidation at Near-Neutral pH

Components, principles, and design strategies of membrane electrode assembly

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