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关于Pt装饰 (9,0) 单壁碳纳米管的DFT研究:吸附和传感

Hongbing Shi^1,2, Shengping Yu², Fuming Chen^1,3

¹Guangdong Engineering Technology Research Center of Efficient Green Energy and Environment Protection Materials, School of Electronic Science and Engineering (School of Microelectronics), South China Normal University, Foshan, China.

Journal of molecular modeling

|September 23, 2025

概括

装饰的碳纳米管显示了增强的吸附和传感能力. 密度函数理论计算显示,Pt-SWCNT ((9,0) 是一种具有高吸附性的稳定催化剂,对于开发更好的传感器至关重要.

科学领域:

材料科学材料科学材料科学
纳米技术纳米技术
计算化学计算化学

背景情况:

纯碳纳米管对于探测应用有局限性.
金属装饰,特别是 (Pt),增强了单壁碳纳米管 (SWCNTs) 的吸附和传感性能.

研究的目的:

通过密度函数理论 (DFT) 来研究Pt装饰的SWCNT的吸附和传感能力.
要了解与纯SWCNT相比,Pt-SWCNT上H2的电子结构变化和吸附机制 (9,0) 和纯SWCNT (9,0).

主要方法:

使用B3LYP-D3BJ方法进行密度函数理论 (DFT) 计算.
高斯 16 软件用于计算,高斯View 6.0用于可视化,Multiwfn 3.8用于电子结构分析.
使用了特定的基础集 (6-31G(d,p) 对于C/H,Lanl2dz对于Pt/Fe/Ni).

主要成果:

与纯SWCNT (9,0) (0.023 eV) 相比,Pt-SWCNT (9,0) 的吸附能量显著更高 (0.791 eV).
吸附和解离发生在Pt-SWCNT ((9,0),由于Pt-SWCNT相互作用和轨道杂交,吸附增强.
吸附H2改变了Pt-SWCNT的电子结构 ((9,0),增加了HOMO-LUMO间隙,改变了导电性,与实验观察一致.

结论:

Pt装饰的SWCNT(9,0) 显示出用于吸附和传感应用的绝佳潜力.
该研究强调了通过材料设计来提高H2传感器性能,从而提高导电性的可调性.

关键词:

碳纳米管是如何使用的密度函数理论 (DFT) 是一种密度函数理论.电子结构的电子结构.气传感器的使用方法这就是Pt Pt Pt

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