| Sc,Ti, V修饰B/N掺杂单缺陷石墨烯的储氢研究 |
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| 引用本文： | 马丽娟,高升启,荣祎斐,贾建峰,武海顺.Sc,Ti, V修饰B/N掺杂单缺陷石墨烯的储氢研究[J].高等学校化学学报,2021,42(9):2842. |
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| 作者姓名： | 马丽娟 高升启 荣祎斐 贾建峰 武海顺 |
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| 作者单位： | 山西师范大学化学与材料科学学院, 磁性分子与磁信息材料教育部重点实验室, 临汾 041004 |
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| 基金项目： | 国家自然科学基金青年科学基金(21805176);山西省青年科技研究基金(201901D211394);山西省研究生创新项目(2020SY332);山西师范大学校级创新项目(2020XSY030) |
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| 摘 要： | 3d过渡金属修饰是改善石墨烯储氢性能的最有效途径, 但仍存在金属团聚和H2解离导致难以脱附的问题. 提出了B/N掺杂单缺陷石墨烯(BMG/NMG)的策略来避免以上两个问题. 密度泛函理论计算结果表明, N掺杂可以使Sc, Ti, V与石墨烯的结合能提高3~4倍, B掺杂可以将Sc与石墨烯的结合能提高3倍. Sc/BMG和Sc/NMG吸附的第一个H2不会解离. Sc/BMG中Sc吸附5个H2, 平均氢分子结合能为-0.18～-0.43 eV, 并且可以通过在同侧锚定多个Sc原子形成Sc/C3B2五元环增加H2吸附位点. Sc/NMG中每个Sc吸附6个H2, 平均氢分子结合能为-0.17～-0.29 eV, 还可以通过在异侧修饰形成Sc/N3/Sc单元进一步提高储氢能力. 研究结果将为设计基于3d过渡金属修饰碳材料的储氢材料提供理论基础.
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| 关 键 词： | 储氢 硼/氮掺杂 单缺陷石墨烯 过渡金属 密度泛函理论 |
| 收稿时间： | 2021-05-21 |
Theoretical Investigation of Hydrogen Storage Properties of Sc， Ti， V-decorated and B/N-doped Monovacancy Graphene |
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| MA Lijuan,GAO Shengqi,RONG Yifei,JIA Jianfeng,WU Haishun.Theoretical Investigation of Hydrogen Storage Properties of Sc， Ti， V-decorated and B/N-doped Monovacancy Graphene[J].Chemical Research In Chinese Universities,2021,42(9):2842. |
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| Authors: | MA Lijuan GAO Shengqi RONG Yifei JIA Jianfeng WU Haishun |
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| Institution: | Key Laboratory of Magnetic Molecules & Magnetic Information Materials，Ministry of Education，School of Chemical and Material Science，Shanxi Normal University，Linfen 041004，China |
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| Abstract: | 3d Transition-metal decorating is the most effective way to improve the hydrogen storage performance of graphene. However， metal agglomeration and dissociation of H2 greatly limit their application. In this paper， B/N doping was proposed to avoid the above two problems. Density functional theory calculations show that the binding energy of Sc can be greatly increased by B/N doping. Both Sc/BMG and Sc/NMG can be used as potential hydrogen storage materials because the first adsorbed H2 is molecular. Sc/BMG could adsorb 5H2 with the average hydrogen adsorption energy of -0.18─-0.43 eV. The H2 adsorption sites of BMG could be increased by forming multiple Sc/C3B2 units. Sc/NMG could adsorb 6H2 with the average hydrogen adsorption energy of -0.17─-0.29 eV. The hydrogen storage capacity of Sc/NMG could be further improved by the formation of Sc/N3/Sc units. |
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| Keywords: | Hydrogen storage B/N-doped Monovacancy graphene 3d Transition metal Density functional theory |
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