Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction

Galea, Natasha M.; Knapp, Daniel R.; Ziegler, Tom

doi:10.1016/j.jcat.2006.12.021

Cited by 106 publications

(88 citation statements)

References 75 publications

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“…It is well known that for bulk materials Cu is expected to surface segregate (in the absence of reactive gases) and has been reported to do so in many experimental studies. 34 This is generally true for both CuCo and CuNi, 34 except at very high Ni contents not relevant to the present study. 35 In the case of bulk alloys (both 5 experimental and theoretical studies have largely been performed on single crystal surfaces), the restructuring is understood for the CuNi case as a balance of cohesive energy (lattice bonding), entropy and surface free energy and surface layer relaxations.…”

Section: Discussionsupporting

confidence: 61%

Exploring surface science and restructuring in reactive atmospheres of colloidally prepared bimetallic CuNi and CuCo nanoparticles on SiO2in situ using ambient pressure X-ray photoelectron spectroscopy

et al. 2013

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(2013) 'Exploring surface science and restructuring in reactive atmospheres of colloidally prepared bimetallic CuNi and CuCo nanoparticles on SiO2 in situ using ambient pressure X-ray photoelectron spectroscopy.', Faraday discussions., 162 . pp. 31-44.Further information on publisher's website:Publisher's copyright statement: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-prot purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details.

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Section: Discussionsupporting

confidence: 61%

Exploring surface science and restructuring in reactive atmospheres of colloidally prepared bimetallic CuNi and CuCo nanoparticles on SiO2in situ using ambient pressure X-ray photoelectron spectroscopy

et al. 2013

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“…Similar challenges may also occur in solid oxide fuel cells [4,5]. Metal dusting can occur at carbon activities greater than unity a C > 1 and in the temperature interval 350-800 .…”

Section: Introductionmentioning

confidence: 86%

“…A recent study showed that the kinetics of graphene nucleation may be decreased by increasing the epitaxial mismatch between the metal and graphene basal plane [11]. This can be done by the addition of alloying elements as for instance Cu [4,12,13], Sn [14,15,16] or Au [17,18]. These are alloying elements well-known to inhibit metal dusting.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

et al. 2011

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We investigate the structure and surface composition of the -Ni 3 Al(111) and -NiAl(110) alloy surfaces at conditions relevant for metal dusting corrosion related to catalytic steam reforming of natural gas. In regular service as protective coatings, nickel-aluminum alloys are protected by an oxide scale, but in case of oxide scale spallation, the alloy surface may be directly exposed to the reactive gas environment and vulnerable to metal dusting. By means of density functional theory and thermochemical calculations for both the Ni 3 Al and NiAl surfaces, the conditions under which C O and O H adsorption is to be expected and under which it is inhibited, are mapped out. Because C O and O H are regarded as precursors for nucleating graphite or oxide on the surfaces, phase diagrams for the surfaces provide a simple description of their stability. Specifically, this study shows how the C O and O H coverages depend on the steam to carbon ratio (S/C) in the gas and thereby provide a ranking of the carbon limits on the different surface phases.

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“…The C C and strong M C (metal-carbon) bond formation occur on the highly active step sites of Ni catalyst surface [8][9][10]. The mechanism by which the addition of a second metal suppresses the carbon formation has been suggested to be the deposition of second element at the step sites of Ni while the terrace sites remain free for the catalytic activity [9,11]. Cu has been selected as a second metal in Ni/YSZ anode in many studies.…”

Section: Introductionmentioning

confidence: 99%

Electroless plated Cu–Ni anode catalyst for natural gas solid oxide fuel cells

2015

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Density functional theory studies of methane dissociation on anode catalysts in solid-oxide fuel cells: Suggestions for coke reduction

Cited by 106 publications

References 75 publications

Exploring surface science and restructuring in reactive atmospheres of colloidally prepared bimetallic CuNi and CuCo nanoparticles on SiO2in situ using ambient pressure X-ray photoelectron spectroscopy

Exploring surface science and restructuring in reactive atmospheres of colloidally prepared bimetallic CuNi and CuCo nanoparticles on SiO2in situ using ambient pressure X-ray photoelectron spectroscopy

First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions

Electroless plated Cu–Ni anode catalyst for natural gas solid oxide fuel cells

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