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引用本文格式: Zhang Tang-Hu,Li Qiang,Zhang Tian-Yu,Wang Jin Peng,Sun Hong. First-principles study on the mechanism of ruthenium doped graphene cathode oxygen reduction in lithium-air batteries [J]. J. At. Mol. Phys., 2022, 39: 041006 (in Chinese) [张唐虎,李强,张添昱,王金朋,孙红. 基于第一性原理的锂空气电池钌掺杂石墨烯正极 氧还原反应机理研究 [J]. 原子与分子物理学报, 2022, 39: 041006]
 
基于第一性原理的锂空气电池钌掺杂石墨烯正极 氧还原反应机理研究
First-principles study on the mechanism of ruthenium doped graphene cathode oxygen reduction in lithium-air batteries
摘要点击 85  全文点击 12  投稿时间:2021-05-26  修订日期:2021-06-17
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DOI编号   
中文关键词   锂空气电池  钌掺杂单层石墨烯  氧还原  第一性原理
英文关键词   lithium-airbatteries  ruthenium doped monolayers graphene  oxygen reduction  first principles
基金项目   国家自然科学基金
作者单位E-mail
张唐虎 沈阳建筑大学 1428048292@qq.com 
李强 沈阳建筑大学  
张添昱 沈阳建筑大学  
王金朋 沈阳建筑大学  
孙红 沈阳建筑大学  
中文摘要
    双电解液锂空气电池因其高理论能量密度受到广泛研究,但电池正极侧氧还原反应(ORR)速率低,其反应速率是限制锂空气电池发展的主要因素之一。本文提出了以钌(Ru)掺杂单层石墨烯作为正极ORR催化剂,采用第一性原理计算nRu (n=1~3)掺杂石墨烯的电子结构和氧气在Ru掺杂石墨烯表面的吸附性能,并以过渡态搜索方法获得ORR反应路径,研究碱性溶液中Ru掺杂单层石墨烯作用下的ORR机理。研究结果表明,经Ru原子掺杂后,石墨烯能够获得稳定的掺杂结构,且电导率显著提升。同原始单层石墨烯相比,Ru掺杂石墨烯增强了对O2的吸附能力。在三Ru(n=3)掺杂石墨烯表面进行的ORR无需克服任何能垒。此外,三Ru掺杂石墨烯表面对OH基团的吸附能最低,有利于ORR的连续进行。研究表明三Ru掺杂石墨烯有望成为一种新型的ORR催化剂以提高双电解液锂空气电池的性能。
英文摘要
    Hybrid electrolyte lithium-air batteries have been widely studied due to their high theoretical energy density, but the oxygen reduction reaction (ORR) rate on the positive electrode of the battery is low, which is one of the main factors limiting the development of lithium-air batteries. This paper proposed the ruthenium(Ru) doped monolayer graphene as anode catalyst for ORR. Based on the first principles, the electronic structure of n(n=1~3)Ru doped graphene was studied and the oxygen adsorption property on Ru doped graphene surface was calculated. Furthermore, the transition state ORR reaction path search method was used to study the ORR mechanism on Ru doped monolayer graphene surface in alkaline solution.The results show that the graphene doped with Ru atom can obtain a stable structure, and the electrical conductivity is significantly improved. Compared with the original monolayer graphene, Ru doped graphene shows higher adsorption capacity toward O2. The ORR on the surface of three Ru(n=3) doped graphene does not need to overcome any energy barrier. In addition, the adsorption energy of OH groups on the surface of three-Ru doped graphene is the lowest, which is conducive to the continuous ORR process. The results indicate that the three-Ru doped graphene is expected to be a novel ORR catalyst to improve the performance of hybrid electrolyte lithium-air batteries.

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