Facile and Large‐Scale Fabrication of Sub‐3 nm PtNi Nanoparticles Supported on Porous Carbon Sheet: A Bifunctional Material for the Hydrogen Evolution Reaction and Hydrogenation

Li, Jifan; Liu, Lei; Ai, Yongjian; Hu, Zenan; Xie, Liping; Bao, Hongjie; Wu, Jiajing; Tian, Haimeng; Guo, Rong; Ren, Shucheng; Xu, Wenjuan; Sun, Hongbin; Zhang, Gang; Liang, Qionglin

doi:10.1002/chem.201900320

Cited by 24 publications

(14 citation statements)

References 87 publications

(49 reference statements)

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“…However, synthesizing the appropriate ordered state in a reasonable amount of time may be a significant challenge. This is particularly true for nanoparticles, as annealing them at elevated temperatures can result in particle aggregation (38). We note that ordered PtNi nanoparticles (39) and L1 2 -ordered Pt 3 Co nanoparticles (40)(41)(42) have been successfully synthesized, although the ordering in Pt 3 Co likely occurs more readily than in Pt 3 Ni (34).…”

Section: Resultsmentioning

confidence: 97%

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Cao

Niu

Mueller

2019

Proc. Natl. Acad. Sci. U.S.A.

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To facilitate the rational design of alloy catalysts, we introduce a method for rapidly calculating the structure and catalytic properties of a substitutional alloy surface that is in equilibrium with the underlying bulk phase. We implement our method by developing a way to generate surface cluster expansions that explicitly account for the lattice parameter of the bulk structure. This approach makes it possible to computationally map the structure of an alloy surface and statistically sample adsorbate binding energies at every point in the alloy phase diagram. When combined with a method for predicting catalytic activities from adsorbate binding energies, maps of catalytic activities at every point in the phase diagram can be created, enabling the identification of synthesis conditions likely to result in highly active catalysts. We demonstrate our approach by analyzing Pt-rich Pt–Ni catalysts for the oxygen reduction reaction, finding 2 regions in the phase diagram that are predicted to result in highly active catalysts. Our analysis indicates that the Pt3Ni(111) surface, which has the highest known specific activity for the oxygen reduction reaction, is likely able to achieve its high activity through the formation of an intermetallic phase with L12 order. We use the generated surface structure and catalytic activity maps to demonstrate how the intermetallic nature of this phase leads to high catalytic activity and discuss how the underlying principles can be used in catalysis design. We further discuss the importance of surface phases and demonstrate how they can dramatically affect catalytic activity.

show abstract

Section: Resultsmentioning

confidence: 97%

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Cao

Niu

Mueller

2019

Proc. Natl. Acad. Sci. U.S.A.

View full text Add to dashboard Cite

show abstract

“…However synthesizing the appropriate ordered state in a reasonable amount of time may be a significant challenge. This is particularly true for nanoparticles, as annealing them at elevated temperatures can result in particle aggregation (32). We note that ordered PtNi nanoparticles (33) and L12-ordered Pt3Co nanoparticles (34)(35)(36) have been successfully synthesized, although the ordering in Pt3Co likely occurs more readily than in Pt3Ni (28).…”

Section: Ptmentioning

confidence: 94%

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

Cao¹,

Niu²,

Mueller³

2019

Preprint

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To facilitate the rational design of alloy catalysts, we introduce a method for rapidly calculating the structure and catalytic properties of a substitutional alloy surface that is in equilibrium with the underlying bulk phase. We implement our method by developing a way to generate surface cluster expansions that explicitly account for the lattice parameter of the bulk structure. This approach makes it possible to computationally map the structure and catalytic activity of an alloy surface at every point in the alloy phase diagram, enabling the identification of synthesis conditions likely to result in highly active catalysts. We demonstrate our approach by analyzing Pt-rich Pt–Ni catalysts for the oxygen reduction reaction, finding two regions in the phase diagram that are predicted to result in highly active catalysts. Our analysis indicates that the Pt3Ni(111) surface, which has the highest known specific activity for the oxygen reduction reaction, is likely able to achieve its high activity through the formation of an intermetallic phase with L12 order. We use the generated surface structure and catalytic activity maps to demonstrate how the intermetallic nature of this phase leads to high catalytic activity and discuss how the underlying principles can be used in catalysis design. We further discuss the importance of surface phases and demonstrate how they can dramatically affect catalytic activity.

show abstract

Section: Ptmentioning

confidence: 91%

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

Cao¹,

Niu²,

Mueller³

2019

Preprint

View full text Add to dashboard Cite

To facilitate the rational design of alloy catalysts, we introduce a method for rapidly calculating the structure and catalytic properties of a substitutional alloy surface that is in equilibrium with the underlying bulk phase. We implement our method by developing a way to generate surface cluster expansions that explicitly account for the lattice parameter of the bulk structure. This approach makes it possible to computationally map the structure of an alloy surface and statistically sample adsorbate binding energies at every point in the alloy phase diagram. When combined with a method for predicting catalytic activities from adsorbate binding energies, maps of catalytic activities at every point in the phase diagram can be created, enabling the identification of synthesis conditions likely to result in highly active catalysts. We demonstrate our approach by analyzing Pt-rich Pt–Ni catalysts for the oxygen reduction reaction, finding two regions in the phase diagram that are predicted to result in highly active catalysts. Our analysis indicates that the Pt3Ni(111) surface, which has the highest known specific activity for the oxygen reduction reaction, is likely able to achieve its high activity through the formation of an intermetallic phase with L12 order. We use the generated surface structure and catalytic activity maps to demonstrate how the intermetallic nature of this phase leads to high catalytic activity and discuss how the underlying principles can be used in catalysis design. We further discuss the importance of surface phases and demonstrate how they can dramatically affect catalytic activity.

show abstract

Facile and Large‐Scale Fabrication of Sub‐3 nm PtNi Nanoparticles Supported on Porous Carbon Sheet: A Bifunctional Material for the Hydrogen Evolution Reaction and Hydrogenation

Cited by 24 publications

References 87 publications

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

Computationally Generated Maps of Surface Structures and Catalytic Activities for Alloy Phase Diagrams

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