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Efecto del dopaje con Al, C y Si en nanojaulas de nitruro de boro (B5N10_NC) para mejorar la adsorción de gases tóxicos ambientales: técnica de simulación en un sensor de gas de alto rendimiento
Effect of Al, C, and Si doping on B5N10-nanocages for enhancing environmental toxic gas adsorption: simulation technique of high-performance gas sensor
Efeito da dopagem Al, C e Si no nanogaiolas de nitreto de boro (B5N10_NC) para melhorar a adsorção de gases tóxicos ambientais: técnica de simulação de sensor de gás de alto desempenho
DOI:
https://doi.org/10.15446/rev.colomb.quim.v52n3.112067Palabras clave:
contaminación del aire, sensor de gases, dopaje, nanojaulas de nitruro de boro B5N10_NC, teoría funcional de la densidad (es)air pollution, gas sensor, doping, boron nitride nanocages B5N10_NC, density functional theory (en)
poluição do ar, sensor de gás, dopagem, nanogaiolas de nitreto de boro , densidade teoria funcional (pt)
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Las propiedades electrónicas, magnéticas y termodinámicas de la adsorción de gases tóxicos, incluidas las moléculas de NO, NO2 y N2O, mediante el uso de nanojaulas de nitruro de boro (B5N10_NC) dopadas con aluminio (Al), carbono (C) y silicio (Si) se han investigado utilizando la teoría funcional de la densidad (DFT). Según el análisis de resonancia cuadrupolar nuclear (RCN), las B5N10_NC dopadas con C ha mostrado la fluctuación más baja en el potencial eléctrico y la carga atómica negativa más alta en NO@C–B4N10_NC, NO2@C–B4N10_NC y N2O@C–B4N10_NC. Además, los resultados informados de la espectroscopía de resonancia magnética nuclear (RMN) han demostrado que la aceptación de electrones para los átomos dopantes del X–B4N10_NC, a través de la adsorción de moléculas de gas, se puede ordenar como Si ˃ Al ˃ C. Según los resultados de la cantidad de energía libre de Gibbs ( ), la eficiencia máxima del dopaje de átomos de Al, C y Si en B5N10_NC, para la adsorción de moléculas de gas, depende del enlace covalente entre las moléculas de gas y X–B4N10_NC como un potente sensor para la eliminación de la contaminación del aire.
The electronic, magnetic and thermodynamic properties of adsorption of toxic gases, including NO, NO2, and N2O molecules, by using boron nitride nanocages (B5N10_NC) doped with aluminum (Al), carbon (C), and silicon (Si) have been investigated using density functional theory (DFT). Based on nuclear quadrupole resonance (NQR) analysis, C-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge in NO@C–B4N10_NC, NO2@C–B4N10_NC, and N2O@C–B4N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X–B4N10_NC through gas molecules adsorption can be ordered as Si ˃ Al ˃ C. Based on the results of amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO, NO2, N2O molecules and X–B4N10_NC as a potent sensor for air pollution elimination.
As propriedades eletrônicas, magnéticas e termodinâmicas da adsorção de gases tóxicos, incluindo moléculas de NO, NO2 e N2O, usando nanogaiolas de nitreto de boro (B5N10_NC) dopadas com alumínio (Al), carbono (C) e silício (Si) foram investigadas usando densidade teoria funcional (DFT). De acordo com a análise de ressonância quadrupolo nuclear (RCN), o B5N10_NC dopado com C apresentou a menor flutuação no potencial elétrico e a maior carga atômica negativa em NO@C–B4N10_NC, NO2@C–B4N10_NC e N2O@C–B4N10_NC. Além disso, os resultados relatados da espectroscopia de ressonância magnética nuclear (RMN) mostraram que a aceitação de elétrons para os átomos dopantes do X–B4N10_NC, através da adsorção de moléculas de gás, pode ser ordenada como Si ˃ Al ˃ C. De acordo com os resultados de a quantidade de energia livre de Gibbs a máxima eficiência de dopagem dos átomos de Al, C e Si em B5N10_NC, para a adsorção de moléculas de gás, depende da ligação covalente entre as moléculas de gás e X–B4N10_NC como um poderoso sensor para remoção de poluição do ar.
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