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、CO2、NO、NO2及N2O 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CO2和NO,展现出较高的选择性和灵敏的响应特性.
Abstract
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,CO2,NO,NO2,and N2 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 CO2 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.
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