...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of molecular modeling >Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials
【24h】

Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials

机译：DFT研究用Fe-，Ru和OS掺杂的单壁碳纳米管与多碳单氧化物分子的相互作用研究：用于气体吸附和检测纳米材料的应用

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Due to the large surface area and unique electronic property, single-wall carbon nanotube (SWCNT) is being used for adsorption and detection nanomaterials, which can be used to reduce the CO pollution effect on the environment. In the present work, the adsorptions of single and multiple CO molecules on pristine and transition metal (TM = Fe-, Ru-, and Os)-doped SWCNT were investigated in terms of geometric, energetic, and electronic properties using density functional theory calculation. Calculated results display that the adsorption of CO molecule on the SWCNTs is energetically favorable. The TM-doped SWCNT are more highly interactive to CO adsorption than that of pristine SWCNT. An Os-doped SWCNT displays the strongest interaction with single and multiple CO molecules comparing with the Fe- and Ru-doped SWCNT. The TM doping on SWCNT can induce the charge transfer between CO molecule and the SWCNT. The energy gap and density of state are clearly changed when CO molecule interacts with TM-doped SWCNT, resulting in dramatic changes of their electronic properties. Therefore, TM-doped SWCNT are possibly used as potential CO storages/absorbents or sensor material for CO detection in the environment.
机译：由于大表面积和独特的电子特性，单壁碳纳米管（SWCNT）用于吸附和检测纳米材料，可用于降低对环境的CO污染影响。在本作工作中，使用密度泛函理论计算，研究了原始和过渡金属上的单一和多种CO分子（TM = Fe-，Ru-和OS） - 掺杂的SWCNT - 掺杂SWCNT 。计算结果显示CO分子在SWCNT上的吸附是充满活力的。 TM掺杂的SWCNT比原始SWCNT更高度相互作用。 OS掺杂的SWCNT显示与单次和多种CO分子的最强相互作用与FE和RU掺杂的SWCNT相比。 SWCNT上的TM掺杂可以诱导CO分子和SWCNT之间的电荷转移。当CO分子与TM掺杂的SWCT相互作用时，状态的能隙和密度明显改变，导致其电子性质的显着变化。因此，TM掺杂的SWCN可能用作环境中CO检测的潜在CO储存/吸收剂或传感器材料。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

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