二维六方Mo_(2)B_(2)作为金属离子电池负极材料的第一性原理研究  

First Principles Study of Two-Dimensional h-Mo_(2)B_(2)as a Negative Electrode for Metal-Ion Batteries

作　　者：曹宇 张国辉[1,2] 王长刚 周静[1,3] 蔡永茂 赵耀[5] CAO Yu;ZHANG Guohui;WANG Changgang;ZHOU Jing;CAI Yongmao;ZHAO Yao(Key Laboratory of Modern Power System Simulation and Control&Renewable Energy Technology,Ministry of Education Northeast Electric Power University,Jilin 132012,China;School of Electrical Engineering Northeast Electric Power University,Jilin 132012,China;School of Chemical Engineering Northeast Electric Power University,Jilin 132012,China;School of Science,Northeast Electric Power University,Jilin 132012,China;China Railway Design Corporation,Tianjin 300308,China)

机构地区：[1]东北电力大学,现代电力系统仿真控制与绿色电能新技术教育部重点实验室,吉林132012 [2]东北电力大学电气工程学院,吉林132012 [3]东北电力大学化学工程学院,吉林132012 [4]东北电力大学理学院,吉林132012 [5]中国铁路设计集团有限公司,天津300308

出　　处：《硅酸盐学报》2024年第7期2232-2242,共11页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金(52172185);吉林省教育厅科学技术研究项目(JJKH20210084KJ);吉林市科技创新发展计划(20230103006);吉林省创新创业人才资助项目(2022QN15)。

摘　　要：可充电金属离子电池(RMBs)迫切需要开发新型高比容量的负极材料。采用第一性原理计算方法研究了六方h-Mo_(2)B_(2)MBene作为RMBs(Li、Na、Mg和K离子)负极材料的潜力。计算结果表明,h-Mo_(2)B_(2)MBene结构稳定且具有良好的导电性。作为RMBs负极材料组装成Li离子电池、Na离子电池、K离子电池和Mg离子电池时,其理论比容量分别为:753、314、125 mA·h·g^(–1)和1506 mA·h·g^(–1)。与传统石墨负极相比,h-Mo_(2)B_(2)在锂离子电池中具有更高的比容量,而Mg离子在h-Mo_(2)B_(2)上的超大理论容量得益于Mg离子可以携带更多的电荷。Li、Na、Mg和K离子在h-Mo_(2)B_(2)上具有较低的扩散势垒,分别为39、10、37 meV和7 meV。Li、Na、Mg和K离子在h-Mo_(2)B_(2)中的平均开路电压分别为:0.36、0.47、0.63 V和0.63 V。这些优异的性能表明,h-Mo_(2)B_(2)MBene可以作为锂离子、钠离子以及镁离子电池等领域中一种非常有前景的负极材料。Introduction With the continuous growth in energy storage demands for portable electronic devices,electric vehicles,and grid energy storage,rechargeable metal-ion batteries have found extensive applications in energy supply and storage due to their advantages of low self-discharge,high energy density,and environmental friendliness.One of the essential components of metal-ion batteries is the negative electrode material,and its physical and chemical properties are crucial for battery performance.However,in practical applications,there is still a shortage of high-performance negative electrode materials for metal-ion batteries.Traditional three-dimensional electrode materials suffer from limited storage capacity and less than ideal charge-discharge rates,primarily because of the limited number of lattice vacancies in their structure.This limitation hinders their ability to meet market demands,particularly in scenarios where faster charge-discharge rates are required,such as electric vehicles and grid energy storage.In contrast,two-dimensional materials offer advantages such as a larger specific surface area and enhanced metal ion diffusion,making them suitable for energy storage in batteries.Among two-dimensional materials,the emerging class of two-dimensional transition metal borides(MBenes)exhibits excellent electrical conductivity,structural stability,and high specific capacity.As a result,an increasing amount of research work is considering them as electrode materials for energy storage systems.Compared to traditional experimental research methods,first-principles computational techniques can better assist in designing novel high-performance electrode materials at the atomic and electronic scale.In this paper,we aim to explore the potential of h-Mo_(2)B_(2) MBene as a negative electrode material for metal-ion batteries using first-principles calculation methods.We systematically investigate its structural stability,electronic structure,and electrochemical properties.The studies suggest that h-Mo_(2)B_(2) holds

关 键 词：第一性原理计算 金属离子电池 负极材料 二维过渡金属硼化物 

分 类 号：TQ152[化学工程—电化学工业]