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.

Graphical abstract

中文翻译：

---

通过DFT研究单个和多个一氧化碳分子与Fe，Ru和Os掺杂的单壁碳纳米管的相互作用：在气体吸附和检测纳米材料中的应用。

由于表面积大和独特的电子性能，单壁碳纳米管（SWCNT）被用于吸附和检测纳米材料，可用于减少CO对环境的污染。在目前的工作中，使用密度泛函理论计算研究了原始和过渡金属（TM = Fe-，Ru-和Os）掺杂的SWCNT上单个和多个CO分子的吸附，包括几何，能量和电子性质。 。计算结果表明，SWCNTs上CO分子的吸附在能量上是有利的。与原始SWCNT相比，TM掺杂的SWCNT对CO吸附的相互作用更大。与掺Fe和Ru的SWCNT相比，掺Os的SWCNT与单个和多个CO分子的相互作用最强。在SWCNT上的TM掺杂可以诱导CO分子和SWCNT之间的电荷转移。当CO分子与掺TM的SWCNT相互作用时，能隙和状态密度明显改变，从而导致其电子性能发生巨大变化。因此，TM掺杂的SWCNT可能用作潜在的CO储存/吸收剂或环境中用于CO检测的传感器材料。

图形概要