Mn掺杂单空位缺陷碳纳米管吸附NH3分子的第一性原理研究  

Adsorption of NH3 on Mn-Doped Carbon Nanotubes with a Single-Vacancy Defect:A First Principles Study

作　　者：陈韬 安立宝 贾晓彤 Chen Tao;An Libao;Jia Xiaotong(College of Mechanical Engineering,North China University of Science and Technology,Tangshan 063210,China)

机构地区：[1]华北理工大学机械工程学院

出　　处：《真空科学与技术学报》2019年第10期912-917,共6页Chinese Journal of Vacuum Science and Technology

基　　金：国家自然科学基金项目(51472074);河北省引进海外高层次人才“百人计划”项目(E2012100005)

摘　　要：研究本征碳纳米管、单空位缺陷碳纳米管、Mn掺杂碳纳米管和Mn掺杂单空位缺陷碳纳米管对NH3分子的吸附效果。采用基于密度泛函理论的第一性原理方法,对各个模型的吸附能、吸附距离、电荷转移量、电子密度等的分析后发现:单空位缺陷有利于提高碳纳米管对NH3分子的吸附效果,但碳纳米管未能与NH3分子形成化学吸附;掺杂Mn原子能大大提高单空位缺陷碳纳米管与NH3间的吸附能和电荷转移量,同时减小其吸附距离,说明Mn原子掺杂的单空位缺陷碳纳米管能够对NH3分子产生化学吸附。Mn原子掺杂单空位缺陷碳纳米管作为NH3气敏材料值得后续深入研究。Adsorption of NH3 molecules on the carbon nanotubes(CNTs),including the CNTs with and without a single-vacancy defect and/or doped Mn-atom,was investigated in the first-principles method based on density functional theory.The adsorption energy,adsorption distance,charge-transfer and electron density were analyzed.The calculated results show that the single-vacancy defect and Mn-doping has a major impact.For instance,a single-vacancy defect slightly increases the adsorption of NH3,though fails to induce chemical adsorption with CNTs;the doped Mn-atom significantly shortens the adsorption distance,considerably increases the adsorption energy and charge transfer,and possibly promotes a stable chemical adsorption between NH3 and CNTs with a single-vacancy defect.We suggest that the Mn-doped CNTs with a single-vacancy defect may be of some basic and technological interest in synthesis of advanced NH3-gas sensitive material.

关 键 词：碳纳米管 MN掺杂 吸附 NH3 第一性原理 

分 类 号：TB34[一般工业技术—材料科学与工程]