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Enhanced Catalytic Hydrogen Evolution Reaction in Phosphorene Nanosheet via Cobalt Intercalation
Wen-liang Zhang1, Kai Zhang1, Xiao-jun Wu*1,2,3
1.CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei 230026, China;2.Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China;3.Synergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei 230026, China
Abstract:
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.
Key words:  Phosphorene, Cobalt intercalation, Hydrogen evolution reaction, Charge transfer
FundProject:
钴原子插层增强磷烯纳米片析氢反应活性
章文亮1, 张 凯1, 武晓君*1,2,3
1.中国科学技术大学化学与材料科学学院,中国科学院能量转换材料重点实验室,合肥 230026;2.中国科学技术大学合肥微尺度物质科学国家研究中心,合肥 230026;3.中国科学技术大学量子信息与量子科技前沿协同创新中心,合肥 230026
摘要:
本文基于第一性原理计算,证明了钴插层磷烯的析氢催化活性可以显著增强. 钴插层磷烯具有金属特性,电荷从钴原子向磷烯转移,增强了磷烯的催化活性. 钴插层磷烯表面的氢吸附吉布斯自由能与铂(111)表面相当,与氢覆盖度无关. 研究结果表明钴原子插层提供了一种有效的方法来增强磷烯的析氢反应催化活性.
关键词:  磷烯,钴原子插层,析氢反应,电荷转移
DOI:10.1063/1674-0068/cjcp1904080
分类号: