Journal
NANO LETTERS
Volume 17, Issue 8, Pages 5133-5139Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.7b02518
Keywords
Boron monolayer; single atom catalyst; bifunctional catalyst; electrochemical water splitting
Categories
Funding
- Ministry of Science and Technology [2017YFA0204800]
- National Science Fund [21525311, 21373045]
- Jiangsu 333 project [BRA2016353]
- Fundamental Research Funds for the Central Universities
- Scientific Research Foundation of Graduate School of Southeast University in China [YBJJ1670]
- State Key RD Fund of China [2016YFA0200604]
- University of Nebraska Holland Computing Center
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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 beta 12 boron monolayer (Ni-1/beta(12)-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 Ni-1/beta(12)-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.
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