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Cited by 5Electrocatalysts for Energy ConversionCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials Science

Computational Design of Ni6@Pt1M31 Clusters for Multifunctional Electrocatalysts

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Jia, Jiaojiao, Tian, Dongxu·2023·Molecules
DOI 10.3390/molecules28227563PMC PMC10675175
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Abstract

High-efficiency and low-cost multifunctional electrocatalysts for hydrogen evolution reaction (HERs), oxygen evolution reaction (OERs) and oxygen reduction reaction (ORRs) are important for the practical applications of regenerative fuel cells. The activity trends of core–shell Ni6@M32 and Ni6@Pt1M31 (M = Pt, Pd, Cu, Ag, Au) were investigated using the density functional theory (DFT). Rate constant calculations indicated that Ni6@Pt1Ag31 was an efficient HER catalyst. The Volmer–Tafel process was the kinetically favorable reaction pathway for Ni6@Pt1M31. The Volmer–Heyrovsky reaction mechanism was preferred for Ni6@M32. The Pt active site reduced the energy barrier and changed the reaction mechanism. The ORR and OER overpotentials of Ni6@Pt1Ag31 were calculated to be 0.12 and 0.33 V, indicating that Ni6@Pt1Ag31 could be a promising multifunctional electrocatalyst. Ni6@Pt1M31 core–shell clusters present abundant active sites with a moderate adsorption strength for *H, *O, *OH and *OOH. The present study shows that embedding a single Pt atom onto a Ni@M core–shell cluster is a rational strategy for designing an effective multifunctional electrocatalyst.

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  • Current synthesis of Pt-rich shell electrocatalysts presents challenges such as intricate fabrication steps, the use of organic solvents, and stringent operating conditions.

    “Nonetheless, the current synthesis of Pt-rich shell electrocatalysts presents challenges such as intricate fabrication steps, the use of organic solvents, and stringent operating conditions [16,17].”

    From Controllable synthesis of Pt-rich shell/Mx core [M = Ni, Fe, Co] metal aerogels as efficient electrocatalysts for hydrogen evolution reaction (2025) · cites this paper as [17]

    The Introduction discusses core–shell electrocatalysts and identifies the high price and scarcity of noble metals as barriers, but it does not describe difficulties in synthesizing Pt-rich shells. Searches for fabrication complexity, organic solvents, and stringent operating conditions found no passage addressing those claims. No page numbers were supplied in our copy. (LLM, conf=0.76)

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Cited by

Sorted by citations

Authors
Jia, J., & Tian, D.
Affiliations
Dalian University of Technology (CN)
Corresponding author
Tian, Dongxu
ORCID
Tian, Dongxu
Venue
Molecules
Publisher
MDPI AG
Published
2023-11-13
Volume
28
Issue
22
Pages
7563
ISSN
1420-3049 (ISSN-L)
DOI
10.3390/molecules28227563
PMC
PMC10675175
OpenAlex
W4388630366
Cited by
5
References
53
Citations by year
2026: 1 · 2024: 4
FWCI
0.24
Type
journal article
Language
en
Open access
Licence
Locations
  • Molecules (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
Funders
National Nature Science Foundation of China (91961204)
Topics
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › Electrocatalysts for Energy Conversion
  • Physical Sciences › Energy › Renewable Energy, Sustainability and the Environment › CO2 Reduction Techniques and Catalysts
  • Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
Keywords
core-shell clusters, multifunctional electrocatalysts, hydrogen evolution reaction, oxygen evolution reaction, oxygen reduction reaction, platinum single atoms, Volmer-Tafel mechanism, Volmer-Heyrovsky mechanism, reaction mechanism, overpotential, adsorption energy, regenerative fuel cells

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