Nanosheet supported single-metal atom bifunctional catalyst for overall water splitting

Chongyi Ling, Li Shi, Yixin Ouyang, Xiao Cheng Zeng, Jinlan Wang

Research output: Contribution to journalArticle

83 Citations (Scopus)

Abstract

Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β12 boron monolayer (Ni112-BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni112-BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

Original languageEnglish (US)
Pages (from-to)5133-5139
Number of pages7
JournalNano Letters
Volume17
Issue number8
DOIs
StatePublished - Aug 9 2017

Fingerprint

water splitting
Nanosheets
Metals
catalysts
Atoms
Catalysts
Water
metals
atoms
clean energy
costs
energy technology
Boron
Catalyst selectivity
Energy barriers
Computer simulation
Nickel
Molecular dynamics
economics
Costs

Keywords

  • Boron monolayer
  • bifunctional catalyst
  • electrochemical water splitting
  • single atom catalyst

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Cite this

Nanosheet supported single-metal atom bifunctional catalyst for overall water splitting. / Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan.

In: Nano Letters, Vol. 17, No. 8, 09.08.2017, p. 5133-5139.

Research output: Contribution to journalArticle

Ling, Chongyi ; Shi, Li ; Ouyang, Yixin ; Zeng, Xiao Cheng ; Wang, Jinlan. / Nanosheet supported single-metal atom bifunctional catalyst for overall water splitting. In: Nano Letters. 2017 ; Vol. 17, No. 8. pp. 5133-5139.
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