用于有毒气体传感的碳掺杂氮化硼纳米带对硝基物种吸附行为的密度泛函理论研究

DFT Study of Adsorption Behavior of Nitro Species on Carbon-Doped Boron Nitride Nanoribbons for Toxic Gas Sensing.

作者信息

Villanueva-Mejia Francisco, Guevara-Martínez Santiago José, Arroyo-Albiter Manuel, Alvarado-Flores José Juan, Zamudio-Ojeda Adalberto

机构信息

Instituto Tecnológico de Pabellón de Arteaga, Carretera a la estación de Rincón de Romos, km 1, Pabellón de Arteaga 20670, Aguascalientes, Mexico.

Department of Pharmacology, School of Exact Sciences and Engineering, University of Guadalajara, Boulevard Gral. Marcelino García Barragán 1421, Olímpica, Guadalajara 44840, Jalisco, Mexico.

出版信息

Nanomaterials (Basel). 2023 Apr 19;13(8):1410. doi: 10.3390/nano13081410.

DOI:10.3390/nano13081410

PMID:37110995

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10143892/

Abstract

The modifications of the electronic properties on carbon-doped boron nitride nanoribbons (BNNRs) as a response to the adsorption of different nitro species were investigated in the framework of the density functional theory within the generalized gradient approximation. Calculations were performed using the SIESTA code. We found that the main response involved tuning the original magnetic behavior to a non-magnetic system when the molecule was chemisorbed on the carbon-doped BNNR. It was also revealed that some species could be dissociated through the adsorption process. Furthermore, the nitro species preferred to interact over nanosurfaces where dopants substituted the B sublattice of the carbon-doped BNNRs. Most importantly, the switch on the magnetic behavior offers the opportunity to apply these systems to fit novel technological applications.

摘要

在广义梯度近似下的密度泛函理论框架内，研究了碳掺杂氮化硼纳米带（BNNRs）上电子性质的变化对不同硝基物种吸附的响应。使用SIESTA代码进行计算。我们发现，当分子化学吸附在碳掺杂的BNNR上时，主要响应是将原始磁行为调整为非磁性系统。还发现一些物种可以通过吸附过程解离。此外，硝基物种更倾向于在掺杂剂取代碳掺杂BNNRs的B子晶格的纳米表面上相互作用。最重要的是，磁行为的开启为将这些系统应用于新型技术应用提供了机会。