Study on kinetic energy of a novel metal composite for anode catalyst in direct methanol fuel cell

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4 Citations (Scopus)

Abstract

Platinum (Pt) is the most commonly used catalyst in fuel cell systems because of its high efficiency. However, pure Pt is poisoned by carbon monoxide, which is an intermediate reaction product in fuel cell systems. Although PtRu alloys are considered to be promising anodic catalysts for commercial direct methanol fuel cells (DMFC), they are limited by slow reaction kinetics, which reduces the performance of the fuel cells and increases cost. Thus, the main objective of this study is to investigate the addition of potential metals to PtRu, specifically, nickel, Ni, and iron, Fe, to improve the reaction kinetics. This study analyzes the nano-catalyst structures using Materials Studio DMol3. The adsorption energy, free energy, vibrational frequencies and total electronic charge density were also calculated as a function of ground-state properties using the density functional theory (DFT). The simulation results indicate that PtRuNiFe has the potential to improve the performance of the catalyst due to the lower calculated adsorption energies and the presence of Fe<sup>2+</sup> and Ni<sup>2+</sup> ions, which increases the electron density. Finally, this study concludes that PtRuFeNi/multi-walled carbon nanotube (MWCNT) shows a comparable performance to PtRu. However, it is observed that PtRuFeNi/MWCNT is more stable and has a higher reaction rate than PtRu.

Original languageEnglish
Pages (from-to)181-190
Number of pages10
JournalInternational Journal of Energy Research
Volume39
Issue number2
DOIs
Publication statusPublished - 1 Feb 2015

Fingerprint

Direct methanol fuel cells (DMFC)
Kinetic energy
Anodes
Fuel cells
Catalysts
Composite materials
Metals
Reaction kinetics
Platinum
Carbon nanotubes
Adsorption
Studios
Vibrational spectra
Charge density
Reaction products
Carbon monoxide
Ground state
Free energy
Reaction rates
Density functional theory

Keywords

  • Anode catalyst
  • Direct methanol fuel cell
  • Kinetic energy
  • Nano-catalyst

ASJC Scopus subject areas

  • Energy Engineering and Power Technology
  • Fuel Technology
  • Nuclear Energy and Engineering
  • Renewable Energy, Sustainability and the Environment

Cite this

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title = "Study on kinetic energy of a novel metal composite for anode catalyst in direct methanol fuel cell",
abstract = "Platinum (Pt) is the most commonly used catalyst in fuel cell systems because of its high efficiency. However, pure Pt is poisoned by carbon monoxide, which is an intermediate reaction product in fuel cell systems. Although PtRu alloys are considered to be promising anodic catalysts for commercial direct methanol fuel cells (DMFC), they are limited by slow reaction kinetics, which reduces the performance of the fuel cells and increases cost. Thus, the main objective of this study is to investigate the addition of potential metals to PtRu, specifically, nickel, Ni, and iron, Fe, to improve the reaction kinetics. This study analyzes the nano-catalyst structures using Materials Studio DMol3. The adsorption energy, free energy, vibrational frequencies and total electronic charge density were also calculated as a function of ground-state properties using the density functional theory (DFT). The simulation results indicate that PtRuNiFe has the potential to improve the performance of the catalyst due to the lower calculated adsorption energies and the presence of Fe2+ and Ni2+ ions, which increases the electron density. Finally, this study concludes that PtRuFeNi/multi-walled carbon nanotube (MWCNT) shows a comparable performance to PtRu. However, it is observed that PtRuFeNi/MWCNT is more stable and has a higher reaction rate than PtRu.",
keywords = "Anode catalyst, Direct methanol fuel cell, Kinetic energy, Nano-catalyst",
author = "S. Basri and Kamarudin, {Siti Kartom} and {Wan Daud}, {Wan Ramli} and Zahira Yaakob and H.khadum, {A. A.}",
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AU - Basri, S.

AU - Kamarudin, Siti Kartom

AU - Wan Daud, Wan Ramli

AU - Yaakob, Zahira

AU - H.khadum, A. A.

PY - 2015/2/1

Y1 - 2015/2/1

N2 - Platinum (Pt) is the most commonly used catalyst in fuel cell systems because of its high efficiency. However, pure Pt is poisoned by carbon monoxide, which is an intermediate reaction product in fuel cell systems. Although PtRu alloys are considered to be promising anodic catalysts for commercial direct methanol fuel cells (DMFC), they are limited by slow reaction kinetics, which reduces the performance of the fuel cells and increases cost. Thus, the main objective of this study is to investigate the addition of potential metals to PtRu, specifically, nickel, Ni, and iron, Fe, to improve the reaction kinetics. This study analyzes the nano-catalyst structures using Materials Studio DMol3. The adsorption energy, free energy, vibrational frequencies and total electronic charge density were also calculated as a function of ground-state properties using the density functional theory (DFT). The simulation results indicate that PtRuNiFe has the potential to improve the performance of the catalyst due to the lower calculated adsorption energies and the presence of Fe2+ and Ni2+ ions, which increases the electron density. Finally, this study concludes that PtRuFeNi/multi-walled carbon nanotube (MWCNT) shows a comparable performance to PtRu. However, it is observed that PtRuFeNi/MWCNT is more stable and has a higher reaction rate than PtRu.

AB - Platinum (Pt) is the most commonly used catalyst in fuel cell systems because of its high efficiency. However, pure Pt is poisoned by carbon monoxide, which is an intermediate reaction product in fuel cell systems. Although PtRu alloys are considered to be promising anodic catalysts for commercial direct methanol fuel cells (DMFC), they are limited by slow reaction kinetics, which reduces the performance of the fuel cells and increases cost. Thus, the main objective of this study is to investigate the addition of potential metals to PtRu, specifically, nickel, Ni, and iron, Fe, to improve the reaction kinetics. This study analyzes the nano-catalyst structures using Materials Studio DMol3. The adsorption energy, free energy, vibrational frequencies and total electronic charge density were also calculated as a function of ground-state properties using the density functional theory (DFT). The simulation results indicate that PtRuNiFe has the potential to improve the performance of the catalyst due to the lower calculated adsorption energies and the presence of Fe2+ and Ni2+ ions, which increases the electron density. Finally, this study concludes that PtRuFeNi/multi-walled carbon nanotube (MWCNT) shows a comparable performance to PtRu. However, it is observed that PtRuFeNi/MWCNT is more stable and has a higher reaction rate than PtRu.

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KW - Kinetic energy

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