Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt

Soldano, Germán; Quaino, Paola; Santos, Elizabeth; Schmickler, Wolfgang

doi:10.1021/jp406361s

Cited by 11 publications

(13 citation statements)

References 43 publications

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“…Hydrogen passivation of graphene edges and their dissociative adsorption on the Ni surface are observed at an early stage of the MD simulation. [31] C À Cbond breaking is catalyzed by Ni atoms without any involvement of Hatoms.T he Ni-C interaction can weaken and finally break an edge CÀCbond by inserting two bridging Ni atoms (Figure 1c,d). [31] C À Cbond breaking is catalyzed by Ni atoms without any involvement of Hatoms.T he Ni-C interaction can weaken and finally break an edge CÀCbond by inserting two bridging Ni atoms (Figure 1c,d).…”

mentioning

confidence: 99%

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

Qiu

Zhao

et al. 2016

Angew Chem Int Ed

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Metal-nanoparticle-catalyzed cutting is a promising way to produce graphene nanostructures with smooth and well-aligned edges. Using a multiscale simulation approach, we unambiguously identified a "Pac-Man" cutting mechanism, characterized by the metal nanoparticle "biting off" edge carbon atoms through a synergetic effect of multiple metal atoms. By comparing the reaction rates at different types of edge sites, we found that etching of an entire edge carbon row could be triggered by a single zigzag-site etching event, which explains the puzzling linear dependence of the overall carbon-atom etching rate on the nanoparticle surface area observed experimentally. With incorporation of the nanoparticle size effect, the mechanisms revealed herein open a new avenue to improve controllability in graphene cutting.

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confidence: 99%

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

Qiu

Zhao

et al. 2016

Angew Chem Int Ed

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“…Such a carbon dissolution mechanism [10,28] is consistent with the fact that hydrogen adsorbs stronger on the Ni surface than at the graphene edges. [31] C À C bond breaking is catalyzed by Ni atoms without any involvement of H atoms. The Ni-C interaction can weaken and finally break an edge CÀC bond by inserting two bridging Ni atoms (Figure 1 c,d).…”

mentioning

confidence: 99%

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

Qiu

Zhao

et al. 2016

Angewandte Chemie

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Metal-nanoparticle-catalyzed cutting is a promising way to produce graphene nanostructures with smooth and well-aligned edges. Using a multiscale simulation approach, we unambiguously identified a "Pac-Man" cutting mechanism, characterized by the metal nanoparticle "biting off" edge carbon atoms through a synergetic effect of multiple metal atoms. By comparing the reaction rates at different types of edge sites, we found that etching of an entire edge carbon row could be triggered by a single zigzag-site etching event, which explains the puzzling linear dependence of the overall carbonatom etching rate on the nanoparticle surface area observed experimentally. With incorporation of the nanoparticle size effect, the mechanisms revealed herein open a new avenue to improve controllability in graphene cutting.Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under http://dx.

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“…As a recent and different way of approaching this problem, Xiao et al 167 explored the catalytic behaviour of a Pt nanowire adsorbed along the edge of a graphene nanoribbon substrate (see Fig 8). Building on an earlier study 166 , and using periodic PBE calculations, the authors calculated the free energy of binding of key ORR intermediates at the nanowire, indicating the viability of this substrate configuration.…”

Section: Fuel Cellsmentioning

confidence: 99%

Computational chemistry for graphene-based energy applications: progress and challenges

Hughes

Walsh

2015

Nanoscale

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Citation: Hughes ZE and Walsh TR (2015) Computational chemistry for graphene-based energy applications: progress and challenges. Nanoscale. 7: 6883-6908. Research in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries and photovoltaics. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.

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Stability and Hydrogen Affinity of Graphite-Supported Wires of Cu, Ag, Au, Ni, Pd, and Pt

Cited by 11 publications

References 43 publications

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

Computational chemistry for graphene-based energy applications: progress and challenges

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