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Enhanced Catalytic Hydrogen Evolution Reaction in Phosphorene Nanosheet via Cobalt Intercalation
Wen-liang Zhang,Kai Zhang,Xiao-jun Wu*
Author NameAffiliationE-mail
Wen-liang Zhang CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei 230026, China  
Kai Zhang CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei 230026, China  
Xiao-jun Wu* CAS Key Laboratory of Materials for Energy Conversion, School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei 230026, ChinaHefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation of Quantum Information & Quantum Technology, University of Science and Technology of China, Hefei 230026, China xjwu@ustc.edu.cn 
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,张 凯,武晓君*
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: