First-Principles Study on CO Removing Mechanism on Pt-Decorated Oxygen-Rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC

Chi You Liu, Chun Chih Chang, Jia-Jen Ho, Elise Yu-Tzu Li

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.

Original languageEnglish
Pages (from-to)9825-9832
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number18
DOIs
Publication statusPublished - 2017 May 11

Fingerprint

Direct methanol fuel cells (DMFC)
Carbon Monoxide
fuel cells
Anodes
anodes
cell anodes
methyl alcohol
Oxygen
oxygen
Adsorption
Catalysts
Water gas shift
Adsorbates
catalysts
poisons
adsorption
Poisons
Density functional theory
Hydrocarbons
Methanol

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

First-Principles Study on CO Removing Mechanism on Pt-Decorated Oxygen-Rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC. / Liu, Chi You; Chang, Chun Chih; Ho, Jia-Jen; Li, Elise Yu-Tzu.

In: Journal of Physical Chemistry C, Vol. 121, No. 18, 11.05.2017, p. 9825-9832.

Research output: Contribution to journalArticle

@article{72d1859863cc4380895ebecb565103cc,
title = "First-Principles Study on CO Removing Mechanism on Pt-Decorated Oxygen-Rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC",
abstract = "Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.",
author = "Liu, {Chi You} and Chang, {Chun Chih} and Jia-Jen Ho and Li, {Elise Yu-Tzu}",
year = "2017",
month = "5",
day = "11",
doi = "10.1021/acs.jpcc.6b13051",
language = "English",
volume = "121",
pages = "9825--9832",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "18",

}

TY - JOUR

T1 - First-Principles Study on CO Removing Mechanism on Pt-Decorated Oxygen-Rich Anode Surfaces (Pt2/o-MO2(110), M = Ru and Ir) in DMFC

AU - Liu, Chi You

AU - Chang, Chun Chih

AU - Ho, Jia-Jen

AU - Li, Elise Yu-Tzu

PY - 2017/5/11

Y1 - 2017/5/11

N2 - Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.

AB - Direct methanol fuel cell (DMFC) is an efficient power source. However, the DMFC anodes are easily toxified by CO or other hydrocarbons, which terminates the methanol oxidation reaction (MOR). The most commonly used high performance catalyst on DMFC anodes is Pt or bimetallic PtRu. In this work, we apply density functional theory (DFT) to investigate the adsorption of CO and H2O on pristine Pt2/MO2(110) and the oxygen-rich Pt2/o-MO2(110) surfaces (M = Ru and Ir). We find that the application of the oxygen-rich surfaces significantly reduces the adsorption energies of CO and H2O molecules as well as the major reaction barrier (CO + OH → CO2) in the water-gas-shift-like (WGS-like) reactions forming CO2. Our detailed analyses on the electronic interaction between the catalysts and adsorbates indicate that Pt2/o-MO2(110) may be a promising DMFC anode material, which reduces the poison problem, and that it may be the actual experimental system that is responsible for the observed efficient CO removal.

UR - http://www.scopus.com/inward/record.url?scp=85020932877&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85020932877&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcc.6b13051

DO - 10.1021/acs.jpcc.6b13051

M3 - Article

VL - 121

SP - 9825

EP - 9832

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 18

ER -