In this study, the use of single-walled carbon nanotubes (SWCNTs) with doping Pd, Ag and Rh as both a sensor and an adsorbent for furan molecule was investigated by Density Functional Theory (DFT) method. The WB97XD method with 6–31G(d,p)/LanL2DZ basis sets have been utilized in theoretical calculations. The charge distribution indicates that the charge transfer happened (as an electron accepting system) from the adsorbed furan molecule to the Pd, Ag and Rh atoms of SWCNT structures. The HOMO–LUMO gaps of the Pd, Ag and Rh doped carbon nanotubes decreased slightly with adsorption of furan molecule. The electrical conductivities of Pd, Ag and Rh doped (8,0) SWCNT clusters increased somewhat after a furan molecule adsorption. Furthermore, adsorption enthalpies (-49.6 kJ/mol, -62.9 kJ/mol and -64.3 kJ/mol, respectively) of furan molecule adsorption on Pd, Ag and Rh doped (8,0) SWCNTs show that these materials have the ability to adsorb furan molecule. Consequently, Pd, Ag and Rh-doped SWCNTs might be used as both sensors and adsorbents for furan molecule at room temperature.

在这项研究中，通过密度泛函理论 (DFT) 方法研究了掺杂 Pd、Ag 和 Rh 的单壁碳纳米管 (SWCNT) 作为传感器和呋喃分子吸附剂的用途。具有 6–31G(d,p)/LanL2DZ 基组的 WB97XD 方法已用于理论计算。电荷分布表明电荷转移发生（作为电子接受系统）从吸附的呋喃分子到 SWCNT 结构的 Pd、Ag 和 Rh 原子。Pd、Ag和Rh掺杂的碳纳米管的HOMO-LUMO间隙随着呋喃分子的吸附而略微减小。在呋喃分子吸附后，Pd、Ag 和 Rh 掺杂的 (8,0) SWCNT 簇的电导率有所增加。此外，吸附焓（-49.6 kJ/mol、-62.9 kJ/mol 和 -64.3 kJ/mol、分别）对 Pd、Ag 和 Rh 掺杂的 (8,0) SWCNTs 上呋喃分子的吸附表明这些材料具有吸附呋喃分子的能力。因此，Pd、Ag 和 Rh 掺杂的单壁碳纳米管在室温下可用作呋喃分子的传感器和吸附剂。