First principle study of the electronic and catalytic properties of palladium-silver (PdAg) alloys catalyst for direct liquid fuel cells

Othman, Putera Nik Aiman Mustaqim; Karim, Nabila A.; Kamarudin, Siti Kartom

doi:10.1016/j.chemphys.2022.111711

Cited by 7 publications

(3 citation statements)

References 70 publications

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“…[ 5,6 ] Compared to conventional power generation systems, DAFCs have higher chemical‐to‐electrical energy conversion efficiency, higher energy density, and lower greenhouse gas emissions. [ 1 ]…”

Section: Introductionmentioning

confidence: 99%

“…">IntroductionThe fact that fossil fuels are non-renewable, that they cause serious damage to the environment as a result of their use, and the increase in energy demand due to global population growth necessitates the search for alternative energy sources. [1][2][3] Current studies in the field of energy capture and storage are oriented toward sustainable energy research. [4] These researches are especially focused on solar energy, metal air/ion batteries, wind, and fuel cells.…”

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confidence: 99%

“…[5,6] Compared to conventional power generation systems, DAFCs have higher chemical-to-electrical energy conversion efficiency, higher energy density, and lower greenhouse gas emissions. [1] DAFCs are recognized as reliable, clean, and efficient sustainable energy conversion technologies. However, the performance and efficiency of these cells depend on the efficiency of the electrocatalysts.…”

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confidence: 99%

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Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Bayat,

Akin,

Bekmezci

et al. 2024

Energy Tech

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In this study, Pd@TiO2 nanostructure is formed by using TiO2 fibers obtained by the electrospinning method and chemical reduction method, and this nanostructure is used in C2, and C3 alcohol oxidation studies as an application. In addition, TiO2 is compared with the Pd catalyst to investigate the effect of TiO2. In the results obtained, peak current values of 193 and 66.7 mA cm−2 for ethanol oxidation and 127.38 and 36.18 mA cm−2 for 2‐propanol oxidation are observed for Pd@TiO2 and Pd catalysts, respectively. With the addition of TiO2 to the structure, the electrocatalytic activity of C2 and C3 alcohol oxidations increases 3–3.5 times and contributes to the onset potential at an earlier potential. It also shows higher durability and stability in long‐term tests. Moreover, the addition of TiO2 to the structure enhances the electrocatalytic activity and provides high current density and long‐term stability in alcohol oxidation. These results show that fibrous structures in combination with metals improve the effect of catalysts and exhibit high potential for their application in alcohol fuel cells.

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Section: Introductionmentioning

confidence: 99%

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confidence: 99%

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confidence: 99%

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Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Bayat,

Akin,

Bekmezci

et al. 2024

Energy Tech

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Gasification Reaction on CeO₂(111) and Effects on the Structural and Electronic Properties of Adsorption Molecules

James Rubinsin,

Timmiati,

Lim

et al. 2024

Chem Eng & Technol

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Producing hydrogen (H2) from biomass gasification offers exceptional benefits regarding renewable energy sources, zero‐carbon emission, cost‐effective processes, and high efficiency. The addition of catalysts to biomass gasification could accelerate the process and minimize the formation of coke. However, the catalyst deactivation caused by carbon deposition, poisoning, and sintering is still a significant problem in the gasification process. Therefore, achieving sustainable exploitation of the renewable natural resource of biomass requires substantial development and optimization of the present gasification process. The efficiency of gasification might decrease because of such a process. In this study, CeO2(111) is chosen to investigate the analysis of adsorption molecules during catalytic gasification using the density functional theory method. Three catalyst models, CeO2(111), Zr‐CeO2(111), and Ni‐CeO2(111), have been studied in this work in terms of structural, electronic, and adsorption molecule properties. The structural and electronic properties of the modified catalyst model show the ligand and strain effect on the alloy, with the addition of Zr and Ni as second metals promoting the adsorption capability. Searching for active sites is also carried out by adsorption of selected atoms and molecules and used as a preliminary study to find possible active sites for gasification reactions. The Zr‐CeO2(111) and Ni‐CeO2 catalysts exhibit better adsorption ability on atomics and molecules. The Zr and Ni metals are suitable second metal candidates for the catalyst to proceed with the gasification reaction and simultaneously reduce carbon deposition, poisoning, and sintering problems.

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Selective Oxidation of Glycerol to Glycolic and Oxalic Acids for Direct Glycerol Fuel Cell

Othman,

Karim,

Rusydi

2024

Fuel Cells

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The direct glycerol fuel cell (DGFC) is a promising application, although the catalyst has limits and could be improved. This study used density functional theory (DFT) calculations to elucidate how the addition of silver (Ag) to a palladium (Pd) catalyst can change the mechanism of the glycerol oxidation reaction (GEOR). It was discovered that the glycerol easily oxidized at the primary carbon at the start of the reaction. Glyceraldehyde and glyceric acid are produced as intermediary products due to primary carbon oxidation using Pd3–Ag1 (111). The addition of Ag aided C–C cleavage during the reaction, converting glyceric acid to glycolic acid rather than tartronic acid. The selectivity of high‐value molecules such as glycolic and oxalic acid was more likely to increase due to the early C–C splitting. At the end of the possible chemical pathways, oxalic acid or formic acid can be generated with the nine electrons that can be transferred. This work's catalyst model and mechanism can be employed with a new alloy catalyst combination and modification or tested with a different type of alcohol or polyol as fuel. DFT analysis of the mechanism allows for more flexible improvement and design in the search for novel and better catalysts.

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First principle study of the electronic and catalytic properties of palladium-silver (PdAg) alloys catalyst for direct liquid fuel cells

Cited by 7 publications

References 70 publications

Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Gasification Reaction on CeO₂(111) and Effects on the Structural and Electronic Properties of Adsorption Molecules

Selective Oxidation of Glycerol to Glycolic and Oxalic Acids for Direct Glycerol Fuel Cell

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First principle study of the electronic and catalytic properties of palladium-silver (PdAg) alloys catalyst for direct liquid fuel cells

Cited by 7 publications

References 70 publications

Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Facile Synthesis of Fiber‐Reinforced Catalyst for High Performance Ethanol and 2‐Propanol Oxidation

Gasification Reaction on CeO2(111) and Effects on the Structural and Electronic Properties of Adsorption Molecules

Selective Oxidation of Glycerol to Glycolic and Oxalic Acids for Direct Glycerol Fuel Cell

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Gasification Reaction on CeO₂(111) and Effects on the Structural and Electronic Properties of Adsorption Molecules