对伊里达-石墨烯的储特性进行第一原则研究
Yanhong Sun1, Yuhong Chen1,2,3, Menglin Yang1
1Department of Physics, Lanzhou University of Technology, Lanzhou 730050, P. R. China. lzchenyh@163.com.
Physical chemistry chemical physics : PCCP
|December 12, 2024
概括
用添加的伊里达-石墨烯修改了,显示了增强的储存. 与2Na@IG相比,2Na@BIG系统显示出更高的吸附能和吸附能力,证明了高效储存材料的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 储能 储能 储能 储能 储能 储能
背景情况:
- 伊里达石墨烯 (IG) 的内在吸附能量不足以有效储存.
- 开发用于高效储存的先进材料对于清洁能源技术至关重要.
研究的目的:
- 为了研究伊里达石墨烯 (IG) 的存特性.
- 通过兴奋剂和修饰来增强IG的储能.
- 为了比较改性IG (2Na@IG) 和和改性IG (2Na@BIG) 系统的性能.
主要方法:
- 使用第一原则计算来研究吸附.
- 状态密度 (DOS) 图用于分析电子结构和轨道杂交.
- 分子动力学模拟在室温 (300 K) 进行.
主要成果:
- 2Na@IG和2Na@BIG系统可以吸附8对H2.
- 与2Na@IG (-0.134 eV,14.5 wt%) 相比,2Na@BIG系统的平均H2吸附能量 (-0.145 eV) 和较高的重力测量能力 (14.6 wt%) 较高.
- 分子动力学模拟显示,在300K时,2Na@BIG系统的储能量为8.8%的重量.
结论:
- 两种2Na@IG和2Na@BIG系统都显示出对储存应用的希望.
- 2Na@BIG系统表现出增强的储能性能,由于兴奋剂,这改善了电子转移和Na结合能,导致更强的H2极化和吸附.
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