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<p>The development of efficient and low-cost non-precious electrocatalysts for formic acid oxidation is important for advancing direct formic acid fuel cells (DFAFCs). In this work, a molybdenum disulfide-modified glassy carbon electrode (MoS₂/GCE) was fabricated through a simple drop-casting approach and evaluated as an electrocatalyst for formic acid electrooxidation in acidic medium. This study combines electrochemical characterization with density functional theory calculations to provide insight into the role of MoS₂ in formic acid electrooxidation . Atomic force microscopy revealed changes in surface morphology following MoS₂ modification of the glassy carbon electrode. Electrochemical studies demonstrated significantly enhanced catalytic activity of the MoS₂/GCE compared with the bare GCE. Under optimized conditions of 1.0&#xa0;M HCOOH and 1.0&#xa0;M H₂SO₄, the MoS₂/GCE exhibited a maximum anodic peak current of approximately 1.5&#xa0;mA, corresponding to a current density of 21.2&#xa0;mA cm⁻². Scan-rate studies showed a linear relationship between anodic peak current and the square root of scan rate, indicating a diffusion-controlled oxidation process. Chronoamperometric measurements further revealed improved current retention and enhanced short-term operational stability relative to the bare GCE. To provide mechanistic insight, Density functional theory (DFT) calculations were performed using the DMol³ module. The calculations revealed a relatively small energy gap (0.74&#xa0;eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), suggesting favorable charge-transfer characteristics. Fukui function analysis identified sulfur atoms as the most reactive sites, while adsorption studies confirmed favorable interaction between formic acid and the MoS₂ surface. The combined electrochemical and computational results demonstrate that MoS₂ is an effective low-cost electrocatalyst for formic acid oxidation and highlight its potential application in DFAFC technologies.</p>

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Electrochemical and density functional theory investigation of formic acid oxidation on molybdenum disulfide-modified glassy carbon electrodes

  • 期刊论文

  • 发表日期：

    2026年6月30日

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  • Justice Chikwerendu George,
  • K. L. Oguzie,
  • C. O. Akalezi,
  • E. E. Oguzie

摘要

The development of efficient and low-cost non-precious electrocatalysts for formic acid oxidation is important for advancing direct formic acid fuel cells (DFAFCs). In this work, a molybdenum disulfide-modified glassy carbon electrode (MoS₂/GCE) was fabricated through a simple drop-casting approach and evaluated as an electrocatalyst for formic acid electrooxidation in acidic medium. This study combines electrochemical characterization with density functional theory calculations to provide insight into the role of MoS₂ in formic acid electrooxidation . Atomic force microscopy revealed changes in surface morphology following MoS₂ modification of the glassy carbon electrode. Electrochemical studies demonstrated significantly enhanced catalytic activity of the MoS₂/GCE compared with the bare GCE. Under optimized conditions of 1.0 M HCOOH and 1.0 M H₂SO₄, the MoS₂/GCE exhibited a maximum anodic peak current of approximately 1.5 mA, corresponding to a current density of 21.2 mA cm⁻². Scan-rate studies showed a linear relationship between anodic peak current and the square root of scan rate, indicating a diffusion-controlled oxidation process. Chronoamperometric measurements further revealed improved current retention and enhanced short-term operational stability relative to the bare GCE. To provide mechanistic insight, Density functional theory (DFT) calculations were performed using the DMol³ module. The calculations revealed a relatively small energy gap (0.74 eV) between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), suggesting favorable charge-transfer characteristics. Fukui function analysis identified sulfur atoms as the most reactive sites, while adsorption studies confirmed favorable interaction between formic acid and the MoS₂ surface. The combined electrochemical and computational results demonstrate that MoS₂ is an effective low-cost electrocatalyst for formic acid oxidation and highlight its potential application in DFAFC technologies.