A Methanol-Tolerant Carbon-Supported Pt−Au Alloy Cathode Catalyst for Direct Methanol Fuel Cells and Its Evaluation by DFT

Selvarani, G.; Selvaganesh, S. Vinod; Krishnamurthy, Setharampattu S.; Kiruthika, G.V.M.; Sridhar, P.; Pitchumani, S.; Shukla, Ashok

doi:10.1021/jp810970d

Cited by 140 publications

(134 citation statements)

References 59 publications

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“…One contribution of 16 to a Special feature 'High-performance computing in the chemistry and physics of materials '. In experimental studies of bimetallic clusters, Pt-Au is among the most popular systems owing to its promising catalytic capacities (Pearson 1972;Okamoto & Massalski 1985;Mihut et al 2002;Luo et al 2005;Bond et al 2006;Hernández-Fernández et al 2007;Braidy et al 2008;Ferrando et al 2008a;Zhang et al 2008;Abrams et al 2009;Peng & Yang 2009;Selvarani et al 2009;Yancey et al 2010). Bimetallic Pt-Au clusters have a wide range of catalytic applications, including oxygen reduction in fuel cells (Hernández-Fernández et al 2007), methanol and formic acid oxidations (Zhang et al 2008;Peng & Yang 2009) and selective oxidations (Bond et al 2006).…”

Section: Introductionmentioning

confidence: 99%

Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach

Tran

Johnston

2011

Proc. R. Soc. A.

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This work is a theoretical study of 40-atom Pt-Au clusters which are of interest owing to the electronic shell closure of 40-atom noble metal clusters and the current focus on bimetallic Pt-Au clusters as catalysts. The methodology is a complementary combination of a genetic algorithm search for an empirical potential and density functional theory (DFT) reoptimization. Structures based on truncated-octahedral, icosahedral, decahedral and fivefold pancake geometries are found to be energetically favoured for different composition regions at the empirical-potential level and this is partially confirmed at the DFT level. The large HOMO-LUMO gaps found for the icosahedral and fivefold pancake structures indicate electronic shell closure effects, while the truncated-octahedral and decahedral structures have small gaps. The DFT calculations confirm that, for Pt 20 Au 20 truncated-octahedral structures, the Pt core Au shell configuration which has two Au atoms capping the (100) facets is most energetically favoured, and the layered (phase segregated) configuration also has lower energy compared with the Au core Pt shell and mixed configurations.

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Section: Introductionmentioning

confidence: 99%

Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach

Tran

Johnston

2011

Proc. R. Soc. A.

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“…To further examine the Pt particle size, distribution and structural morphology, HR-TEM images were taken for various electrocatalysts. The platinum crystallite size is calculated from full-widthat-half-maximum (FWHM) value for the (111) peak using Scherrer equation [46]. The average Pt crystallite sizes in Pt/TNW, Pt/MWCNT and Pt/TWCNTs electrocatalysts are furnished in Table 1S in the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

“…MEAs were fabricated following a proprietary protocol reported in our previous work [46]. To sum up, a Toray carbon paper (TGP-H-120) of 0.35 mm thickness with 15 wt% Teflonization was used as the backing layer.…”

Section: Fabrication and Evaluation Of Membrane Electrode Assemblies mentioning

confidence: 99%

TiO2-nanowire/MWCNT composite with enhanced performance and durability for polymer electrolyte fuel cells

Selvaganesh¹,

Dhanasekaran²,

Bhat³

2017

Electrochemical Energy Technology

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Durability is a major issue and has been the growing focus of research for the commercialization of polymer electrolyte fuel cells (PEFCs). Corrosion of carbon support is a key parameter as it triggers the Pt catalyst degradation and affects cell performance, which in turn affects the longevity of the cells. Herein, we describe a hybrid composite support of TiO 2 -nanowires and Multiwalled carbon nanotubes (MWCNTs) that offers resistance to corrosion under stressful operating conditions. Titania nanowires which have been shown to be more efficient and catalytically active than spherically shaped TiO 2 . TiO 2 -MWCNT composites are prepared through a hydrothermal method, followed by Pt deposition using a polyol method. Crystal structure, morphology, and oxidation state are examined through various characterization techniques. Electrochemical performance of TiO 2 -nanowire/MWCNT composite-supported Pt at various ratios of TiO 2 /MWCNT is assessed in PEFCs. Pt on support with optimum composition of TiO 2 -nanowires to MWCNTs exhibits fuel cell performance superior to Pt on MWCNTs. Accelerated stress testing (AST) between 1 and 1.5 V reveals that the designed catalyst on nanocomposite support possesses superior electrochemical activity and shows only 16% loss in catalytic activity in relation to 35% for Pt/MWCNTs even after 6000 potential cycles. Subsequently, the samples were characterized after AST to correlate the loss in fuel cell performance

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“…Meanwhile, the excess chargee nhances the activity for charget ransfer of the Pt atom, which resultsi nt he lower binding energy of Pt 4f electrons in Pt-on-Pd/G (Figure 2e). [22] The theoretical work revealed the reasons for the improved electrocatalytic performance of Pt-on-Pd/G:1)the more continuous d-states of the PDOS;a nd 2) the downshift of the d-band center.H owever,t he catalytic performance of Pt-on-Pd/G would be reduced if the amount of Pt wast oo large (Figure 3a), because the oxidation reaction of formic acid would follow the dehydration pathway on Pt, in whicht he formation of CO would reduce the catalyst performance.…”

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confidence: 99%

Platinum‐Decorated Ultrafine Pd Nanoparticles Monodispersed on Pristine Graphene with Enhanced Electrocatalytic Performance

Wang

Zhang

et al. 2015

ChemPlusChem

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Ultrafine and monodispersed Pd particles with a size of approximately 1.7 nm on pristine graphene are decorated with a low loading of Pt through a spontaneous deposition method. The electrocatalytic activity and poisoning species tolerance toward formic acid oxidation is improved after Pt decoration. Theoretical calculations reveal more continuous d‐states of the partial density of states and a downshift of the d‐band center in the Pt‐decorated Pd catalysts, which result in better electrocatalytic performance.

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A Methanol-Tolerant Carbon-Supported Pt−Au Alloy Cathode Catalyst for Direct Methanol Fuel Cells and Its Evaluation by DFT

Cited by 140 publications

References 59 publications

Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach

Study of 40-atom Pt–Au clusters using a combined empirical potential-density functional approach

TiO2-nanowire/MWCNT composite with enhanced performance and durability for polymer electrolyte fuel cells

Platinum‐Decorated Ultrafine Pd Nanoparticles Monodispersed on Pristine Graphene with Enhanced Electrocatalytic Performance

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