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Enhanced Catalytic Hydrogen Evolution Reaction in Phosphorene Nanosheet via Cobalt Intercalation
武晓君
作者单位E-mail
武晓君 中国科学技术大学 xjwu@ustc.edu.cn 
摘要:
Searching alternatives to Pt-based catalyst for producing hydrogen via water splitting has gathered enormously attentions 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 Pt(111) surface, independent with the degree of hydrogen coverage. Our study implies that the Co intercalation provides an effective approach to enhance the catalytic HER in phosphorene.
关键词:  Phosphorene, Cobalt intercalation, Hydrogen evolution reaction, Charge transfer
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Enhanced Catalytic Hydrogen Evolution Reaction in Phosphorene Nanosheet via Cobalt Intercalation
武晓君
Abstract:
Searching alternatives to Pt-based catalyst for producing hydrogen via water splitting has gathered enormously attentions 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 Pt(111) surface, independent with the degree of hydrogen coverage. Our study implies that the Co intercalation provides an effective approach to enhance the catalytic HER in phosphorene.
Key words:  Phosphorene, Cobalt intercalation, Hydrogen evolution reaction, Charge transfer