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Influence of defective sites in Pt/C catalysts on the anode of direct methanol fuel cell and their role in CO poisoning: a first-principles study
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  • Journal title : Carbon letters
  • Volume 16, Issue 3,  2015, pp.198-202
  • Publisher : Korean Carbon Society
  • DOI : 10.5714/CL.2015.16.3.198
 Title & Authors
Influence of defective sites in Pt/C catalysts on the anode of direct methanol fuel cell and their role in CO poisoning: a first-principles study
Kwon, Soonchul; Lee, Seung Geol;
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 Abstract
Carbon-supported Pt catalyst systems containing defect adsorption sites on the anode of direct methanol fuel cells were investigated, to elucidate the mechanisms of H2 dissociation and carbon monoxide (CO) poisoning. Density functional theory calculations were carried out to determine the effect of defect sites located neighboring to or distant from the Pt catalyst on H2 and CO adsorption properties, based on electronic properties such as adsorption energy and electronic band gap. Interestingly, the presence of neighboring defect sites led to a reduction of H2 dissociation and CO poisoning due to atomic Pt filling the defect sites. At distant sites, H2 dissociation was active on Pt, but CO filled the defect sites to form carbon π-π bonds, thus enhancing the oxidation of the carbon surface. It should be noted that defect sites can cause CO poisoning, thereby deactivating the anode gradually.
 Keywords
defect;platinum;carbon;carbon monoxide poisoning;direct methanol fuel cell;density functional theory;
 Language
English
 Cited by
1.
Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries, Theoretical Chemistry Accounts, 2016, 135, 3  crossref(new windwow)
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