铂修饰氮化铝纳米管对CO的吸附性能研究

Study on adsorption property of CO by Pt-decorated AlN nanotube

本文采用基于密度泛函理论的第一性原理研究了铂修饰的(5,5)氮化铝纳米管的几何结构、电子性质以及与一氧化碳(CO)之间的相互作用.结果表明:铂原子吸附于氮化铝纳米管表面氮原子的顶位时能量最低.铂原子附近可以吸附四个CO分子,平均吸附能在1.189-2.940 eV之间,铂原子的修饰有效提高了氮化铝纳米管对CO分子的吸附能力.本研究为实验上开发制备性能更加优良的CO气体传感器提供理论指导.

The geometric structure,electronic properties and interaction with carbon monoxide(CO)of platinum-modified(5,5)aluminum nitride nanotubes were studied by first-principles density functional theory.The results show that the energy of platinum atom adsorbed on the top site of nitrogen atom on the surface of aluminum nitride nanotubes is the lowest.Four CO molecules can be adsorbed near the platinum atom,and the average adsorption energy is between 1.189-2.940 eV.The modification of platinum atoms effectively improves the adsorption capacity of aluminum nitride nanotubes for CO molecules.This study provides theoretical guidance for the experimental development of CO gas sensors with better performance.