Novel cathode catalyst for DMFC: Study of the density of states of oxygen adsorption using density functional theory

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11 Citations (Scopus)

Abstract

Platinum (Pt) is the most common cathode catalyst in Direct Methanol Fuel Cells (DMFC). However, Pt involved both in the oxidation reaction of methanol and the reduction of oxygen on the cathode side, which limits the performance of DMFCs. Therefore, this study investigates cobalt phthalocyanine (CoPc) as a potential DMFC cathode catalyst capable of inhibiting the reactivity of methanol oxidation. This study investigates the reaction mechanism and adsorption energy of oxygen molecules on Cobalt Phthalocyanine (CoPc) using the Density Functional Theory (DFT). The basis sets of semi-core pseudopotential (DSPP) and effective core potential are used to compare the geometric optimization of the Cobalt Phthalocyanine structure. The adsorption strength of molecular oxygen on the Cobalt metal center of Phthalocyanine is investigated using Partial Density of States and compared with that of Iron Phthalocyanine (FePc). Finally, the results show that the adsorption energy of carbon monoxide and methanol on the Cobalt and Iron metal centers of the Phthalocyanine complex yield low energy adsorption on CoPc. It was observed that the adsorption energy when two metal sites of CoPc and supported CoPc on tungsten atom are involved yields high energy adsorption and bond length of molecular oxygen that would lead to oxygen bond dissociation. Therefore, this study concludes that CoPc has the potential to replace Pt due to its high tolerance to methanol and carbon monoxide oxidation.

Original languageEnglish
Pages (from-to)17295-17305
Number of pages11
JournalInternational Journal of Hydrogen Energy
Volume39
Issue number30
DOIs
Publication statusPublished - 13 Oct 2014

Fingerprint

Direct methanol fuel cells (DMFC)
fuel cells
Density functional theory
Cobalt
Cathodes
cobalt
methyl alcohol
cathodes
density functional theory
Adsorption
catalysts
Catalysts
adsorption
Oxygen
oxygen
Methanol
Platinum
platinum
Molecular oxygen
Carbon monoxide

Keywords

  • Cathode catalyst
  • Cobalt phthalocyanine
  • DMFC
  • Oxygen adsorption

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

Cite this

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title = "Novel cathode catalyst for DMFC: Study of the density of states of oxygen adsorption using density functional theory",
abstract = "Platinum (Pt) is the most common cathode catalyst in Direct Methanol Fuel Cells (DMFC). However, Pt involved both in the oxidation reaction of methanol and the reduction of oxygen on the cathode side, which limits the performance of DMFCs. Therefore, this study investigates cobalt phthalocyanine (CoPc) as a potential DMFC cathode catalyst capable of inhibiting the reactivity of methanol oxidation. This study investigates the reaction mechanism and adsorption energy of oxygen molecules on Cobalt Phthalocyanine (CoPc) using the Density Functional Theory (DFT). The basis sets of semi-core pseudopotential (DSPP) and effective core potential are used to compare the geometric optimization of the Cobalt Phthalocyanine structure. The adsorption strength of molecular oxygen on the Cobalt metal center of Phthalocyanine is investigated using Partial Density of States and compared with that of Iron Phthalocyanine (FePc). Finally, the results show that the adsorption energy of carbon monoxide and methanol on the Cobalt and Iron metal centers of the Phthalocyanine complex yield low energy adsorption on CoPc. It was observed that the adsorption energy when two metal sites of CoPc and supported CoPc on tungsten atom are involved yields high energy adsorption and bond length of molecular oxygen that would lead to oxygen bond dissociation. Therefore, this study concludes that CoPc has the potential to replace Pt due to its high tolerance to methanol and carbon monoxide oxidation.",
keywords = "Cathode catalyst, Cobalt phthalocyanine, DMFC, Oxygen adsorption",
author = "Karim, {N. A.} and Kamarudin, {Siti Kartom} and Loh, {Kee Shyuan} and Zahira Yaakob and {Wan Daud}, {Wan Ramli} and Khadum, {A. A H}",
year = "2014",
month = "10",
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language = "English",
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pages = "17295--17305",
journal = "International Journal of Hydrogen Energy",
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T1 - Novel cathode catalyst for DMFC

T2 - Study of the density of states of oxygen adsorption using density functional theory

AU - Karim, N. A.

AU - Kamarudin, Siti Kartom

AU - Loh, Kee Shyuan

AU - Yaakob, Zahira

AU - Wan Daud, Wan Ramli

AU - Khadum, A. A H

PY - 2014/10/13

Y1 - 2014/10/13

N2 - Platinum (Pt) is the most common cathode catalyst in Direct Methanol Fuel Cells (DMFC). However, Pt involved both in the oxidation reaction of methanol and the reduction of oxygen on the cathode side, which limits the performance of DMFCs. Therefore, this study investigates cobalt phthalocyanine (CoPc) as a potential DMFC cathode catalyst capable of inhibiting the reactivity of methanol oxidation. This study investigates the reaction mechanism and adsorption energy of oxygen molecules on Cobalt Phthalocyanine (CoPc) using the Density Functional Theory (DFT). The basis sets of semi-core pseudopotential (DSPP) and effective core potential are used to compare the geometric optimization of the Cobalt Phthalocyanine structure. The adsorption strength of molecular oxygen on the Cobalt metal center of Phthalocyanine is investigated using Partial Density of States and compared with that of Iron Phthalocyanine (FePc). Finally, the results show that the adsorption energy of carbon monoxide and methanol on the Cobalt and Iron metal centers of the Phthalocyanine complex yield low energy adsorption on CoPc. It was observed that the adsorption energy when two metal sites of CoPc and supported CoPc on tungsten atom are involved yields high energy adsorption and bond length of molecular oxygen that would lead to oxygen bond dissociation. Therefore, this study concludes that CoPc has the potential to replace Pt due to its high tolerance to methanol and carbon monoxide oxidation.

AB - Platinum (Pt) is the most common cathode catalyst in Direct Methanol Fuel Cells (DMFC). However, Pt involved both in the oxidation reaction of methanol and the reduction of oxygen on the cathode side, which limits the performance of DMFCs. Therefore, this study investigates cobalt phthalocyanine (CoPc) as a potential DMFC cathode catalyst capable of inhibiting the reactivity of methanol oxidation. This study investigates the reaction mechanism and adsorption energy of oxygen molecules on Cobalt Phthalocyanine (CoPc) using the Density Functional Theory (DFT). The basis sets of semi-core pseudopotential (DSPP) and effective core potential are used to compare the geometric optimization of the Cobalt Phthalocyanine structure. The adsorption strength of molecular oxygen on the Cobalt metal center of Phthalocyanine is investigated using Partial Density of States and compared with that of Iron Phthalocyanine (FePc). Finally, the results show that the adsorption energy of carbon monoxide and methanol on the Cobalt and Iron metal centers of the Phthalocyanine complex yield low energy adsorption on CoPc. It was observed that the adsorption energy when two metal sites of CoPc and supported CoPc on tungsten atom are involved yields high energy adsorption and bond length of molecular oxygen that would lead to oxygen bond dissociation. Therefore, this study concludes that CoPc has the potential to replace Pt due to its high tolerance to methanol and carbon monoxide oxidation.

KW - Cathode catalyst

KW - Cobalt phthalocyanine

KW - DMFC

KW - Oxygen adsorption

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