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Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor

González Fá, Alejandro Javier et al · Elsevier Science · 2023

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Author / responsible party
González Fá, Alejandro Javier et al
Publisher
Elsevier Science
Year
2023
ISSN
0169-4332
ISSN
0169-4332
Language
English

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Trifluoroacetonitrile (CF3CN) is a decomposition product from the promising dielectric heptafluoro-isobutyronitrile (C4F7N) under partial discharge process, so can be used to detect failures in gas-insulated switchgear. In this work, we study through density functional theory (DFT) calculations the adsorption of CF3CN on pristine aluminium nitride nanosheets (AlNNS) and defective Al-vacancy (vAl) and N-vacancy (vN) AlNNS, in order to explore the potential of these nanomaterials as sensors for this gas. Our energetic analysis shows negligible adsorption energy for the pristine surface but strong interactions can be observed between the molecule and the monovacancy-defected surfaces, with adsorption energy values estimated to be about −2.2 and −3.1 eV for CF3CN/vN-AlNNS and CF3CN/vAl-AlNNS, respectively, which suggests chemisorption processes. Furthermore, our geometric and bonding studies revealed the formation of new N—Al interactions between gas and monovacancy-defected surfaces, with serious distortions for the vAl-AlNNS nanosheet. The electronic density of states and band structure analysis reveals moderate band gap variations after gas adsorption. In contrast, significant changes in the work function and the magnetic moment of defective AlNNS were computed after gas exposition, for all optimized adsorption configurations. Therefore, based on our results, vacancy-defected AlNNS could be suggested as possible material for CF3CN gas sensing. Fil: González Fá, Alejandro Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina Fil: Luna, Carla Romina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina

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APA 7

González Fá, A. J. E. A. (2023). Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor. http://hdl.handle.net/11336/221318

MLA

González Fá, Alejandro Javier et al. "Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor." 2023. http://hdl.handle.net/11336/221318.

Chicago

González Fá, Alejandro Javier et al. 2023. "Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor.". http://hdl.handle.net/11336/221318.

Harvard

González Fá, A. J. E. A. 2023, Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor, Elsevier Science, available at: http://hdl.handle.net/11336/221318 [Accessed 5 Aug. 2026].

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Title
Ab-initio study of vacancy-defective aluminium nitride nanosheets as trifluoroacetonitrile gas sensor
Author / contributors
González Fá, Alejandro Javier et al
Publisher
Elsevier Science
Publication year
2023
ISSN
0169-4332
ISSN
0169-4332
Language
English

Subjects

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ALUMINIUM NITRIDE NANOSHEETS; BONDING; DENSITY FUNCTIONAL THEORY; GAS SENSOR; WORK FUNCTION; https://purl.org/becyt/ford/1.4; https://purl.org/becyt/ford/1
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