Journal
CHINESE JOURNAL OF CHEMICAL PHYSICS
Volume 32, Issue 5, Pages 572-578Publisher
CHINESE PHYSICAL SOC
DOI: 10.1063/1674-0068/cjcp1904080
Keywords
Phosphorene; Cobalt intercalation; Hydrogen evolution reaction; Charge transfer
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Funding
- National Natural Science Foundation of China [21573204, 21421063]
- Ministry of Science and Technology of China [2018YFA0208603, 2016YFA0200602]
- Anhui Initiative in Quantum Information Technologies
- Fundamental Research Funds for the Central Universities
- National Program for Support of Top-notch Young Professional, Chinese Academy of Sciences Interdisciplinary Innovation Team
- Super Computer Center of USTC supercomputing center
- Super Computer Center of CAS supercomputing center
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Searching alternatives to Pt-based catalyst for producing hydrogen via water splitting has gathered enormous attention to develop renewable energy. Phosphorene has been investigated widely for its large surface area, low cost, and high carrier mobility, however, the poor activity in hydrogen evolution reaction (HER) and low conductivity limit its practical application. Herein, on the basis of first-principles calculations, we demonstrate that the catalytic HER in phosphorene can be enhanced significantly with cobalt intercalations. The Co-intercalated phosphorene is metallic with charge transfer from Co atoms to phosphorene, which could enhance the catalytic activity of phosphorene. In addition, the calculated Gibbs free energy of hydrogen adsorption on Co-intercalated phosphorene bilayer is comparable to that on Pt(111) surface, independent of the degree of hydrogen coverage. Our study implies that the Co intercalation provides an effective approach to enhance the catalytic HER in phosphorene.
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