• 主题
高级搜索  >
历史搜索 清空历史
首页> 美国卫生研究院文献>Scientific Reports >Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation
【2h】

Scandium and Titanium Containing Single-Walled Carbon Nanotubes for Hydrogen Storage: a Thermodynamic and First Principle Calculation

机译：储氢用含Single和钛的单壁碳纳米管：热力学和第一性原理计算

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务，本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文，但由于OA文献来源多样且变更频繁，仍可能出现获取不到、文献不完整或与标题不符等情况，如果获取不到我们将提供退款服务。请知悉。
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The generalized gradient approximation (GGA) to density functional theory (DFT) calculations indicate that the highly localized states derived from the defects of nitrogen doped carbon nanotube with divacancy (4ND-CNxNT) contribute to strong Sc and Ti bindings, which prevent metal aggregation. Comparison of the H2 adsorption capability of Sc over Ti-decorated 4ND-CNxNT shows that Ti cannot be used for reversible H2 storage due to its inherent high adsorption energy. The Sc/4ND-CNxNT possesses favorable adsorption and consecutive adsorption energy at the local-density approximation (LDA) and GGA level. Molecular dynamics (MD) study confirmed that the interaction between molecular hydrogen and 4ND-CNxNT decorated with scandium is indeed favorable. Simulations indicate that the total amount of adsorption is directly related to the operating temperature and pressure. The number of absorbed hydrogen molecules almost logarithmically increases as the pressure increases at a given temperature. The total excess adsorption of hydrogen on the (Sc/4ND)10-CNxNT arrays at 300 K is within the range set by the department of energy (DOE) with a value of at least 5.85 wt%.
机译：广义梯度逼近（GGA）对密度泛函理论（DFT）的计算表明，氮原子掺杂的碳纳米管的空位（4ND-CNxNT）缺陷引起的高度局部化状态有助于形成强Sc和Ti键，从而阻止了金属聚集。对Sc在Ti修饰的4ND-CNxNT上的H2吸附能力的比较表明，由于Ti固有的高吸附能，它不能用于可逆H2存储。 Sc / 4ND-CNxNT在局部密度近似（LDA）和GGA级别具有良好的吸附和连续吸附能。分子动力学（MD）研究证实，分子氢与用decorated修饰的4ND-CNxNT之间的相互作用确实是有利的。模拟表明吸附总量与工作温度和压力直接相关。在给定温度下，随着压力的增加，吸收的氢分子的数量几乎对数增加。 （Sc / 4ND）10-CNxNT阵列上300 K的氢的总过量吸附量在能源部（DOE）设定的范围内，至少为5.85 wt％。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号