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 journalArticlepeer-review

146 Scopus citations


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
Issue number8
StatePublished - Aug 9 2017


  • 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

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