和化纳米集群和纳米晶体的初始研究:检查有效储存的最佳结构和组成
Emmanuel N Koukaras1, Aristides D Zdetsis, Michael M Sigalas
1Molecular Engineering Laboratory, Department of Physics and §Department of Material Science, University of Patras, Patras 26500 GR, Greece. koukaras@physics.upatras.gr
Journal of the American Chemical Society
|August 28, 2012
概括
这项研究探讨了基于的纳米集群和纳米晶体,以有效地储存气. 计算分析确定了增强存储材料的最佳尺寸和度.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 储存气的储存方式
背景情况:
- 轻金属化物为高效的存提供了有希望的途径.
- 了解基于的纳米结构的行为对于开发先进的存储解决方案至关重要.
研究的目的:
- 研究化纳米集群和纳米晶体的化储特性.
- 为了确定最佳的尺寸模式和气度,以提高脱吸能量.
主要方法:
- 使用了高级合集群 (CCSD) 和密度函数理论 (DFT) 的计算.
- 检查了广泛的Mg (n) H (m) 纳米集群和 (MgH2) n纳米晶体 (n=2-216,m=2-436).
- 作为集群大小和含量的函数,计算了吸附能量.
主要成果:
- 确定了最佳的纳米集群大小和度,以实现高效的储存.
- 结果与最近对储存材料的实验发现一致.
- 准确地复制了无限系统的实验脱吸能量 (76.5 ± 1.5 kJ/mol与75.5 kJ/mol).
结论:
- 计算方法可以有效地指导新储存材料的开发.
- 基于的纳米结构显示出高效和安全的储能应用的巨大潜力.
- 这项研究为优化存纳米材料提供了一个理论框架.
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