扶手椅型氮化硼纳米管吸附气体小分子的密度泛函理论研究  

Density Functional Theory Study of Armchair Boron Nitride Nanotubes for Adsorption of Small Molecules Gases

作　　者：阿卜杜萨拉木·萨迪克 李庆扬 魏婕[3] 祝恒江[1] 邹艳波[1,2] ABUDUSALAMU·Sadike;LI Qing-yang;WEI Jie;ZHU Heng-jiang;ZOU Yan-bo(School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi,Xinjiang,830054,China;Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials,Urumqi,Xinjiang,830054,China;Experimemtal Equipment Management Center,Xinjiang Normal University,Urumqi,Xinjiang,830017,China)

机构地区：[1]新疆师范大学物理与电子工程学院,新疆乌鲁木齐830054 [2]新疆发光矿物与光功能材料研究重点实验室,新疆乌鲁木齐830054 [3]新疆师范大学实验室与设备管理中心,新疆乌鲁木齐830017

出　　处：《新疆师范大学学报（自然科学版）》2025年第1期33-41,共9页Journal of Xinjiang Normal University(Natural Sciences Edition)

基　　金：新疆维吾尔自治区自然科学基金项目(2022D01A223)。

摘　　要：氮化硼纳米管具有丰富的孔隙结构、优异的吸附小分子气体的能力。文章基于密度泛函理论,对比研究了一类由四六八环构成的新型氮化硼纳米管以及六方氮化硼纳米管对CO、CO_(2)、NO、NO_(2)及N_(2)O的气敏性能。研究表明,四六八环氮化硼纳米管有效吸附位点更为丰富,并形成多种吸附稳定构型。研究指出,四六八环氮化硼纳米管对特定气体分子,如CO_(2)和NO,展现出较高的选择性和灵敏的响应特性。Boron-nitride nanotubes,characterized by their rich pore structures,exhibit exceptional capabilities in adsorbing small molecules.This study,grounded in density functional theory,delves into the comparative analysis of the gas-sensing attributes of a novel boron-nitride nanotubes configuration,comprising tetra-hexa-octagonal rings,alongside conventional hexagonal boron-nitride nanotubes.The investigation focuses on their responsiveness to a spectrum of gases,including CO,CO_(2),NO,NO_(2),and N_(2)O.Findings underscore the abundance of effective adsorption sites within these boron-nitride nanotubes,facilitating the formation of a plethora of stable adsorption configurations.Notably,the nanotubes display a pronounced selectivity and heightened sensitivity towards specific gas molecules,particularly CO_(2) and NO.These results highlight the potential of boron-nitride nanotubes as promising candidates for advanced gas sensing applications,underscoring their versatility and efficacy in molecular detection.

关 键 词：密度泛函理论 氮化硼纳米管 吸附能 

分 类 号：O469[理学—凝聚态物理]