Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study

González Fá, Alejandro Javier et al · Elsevier Science · 2020

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Author / responsible party

González Fá, Alejandro Javier et al

Publisher

Elsevier Science

Year

2020

ISSN

0169-4332

ISSN

0169-4332

Language

English

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Carbonyl sulfide (COS) is a dangerous gas produced from fossil fuel combustion and petrochemical procedures, so proper adsorbent and sensors are required for removal and detection. In this work, we study by Density Functional Theory methods the COS adsorption on a Pt-decorated vacancy-defected carbon nanotube, in order to evaluate the potential of this nanostructure as gas adsorbent or sensing material. First, we analyze the most stable configuration for Pt adsorption on the defective nanotube, obtaining a more favorable binding energy for a symmetric structure with equivalent Csingle bondPt bonds. Next, several configurations are studied for COS adsorption on the Pt-doped nanotube. In the most stable systems, the adsorbate interacts with the Pt decoration through its C and S atoms, with adsorption energy values of about −2.7 eV. Overlap population and bonding order studies are also performed, showing a strong affinity between COS and the Pt-doped surface. Furthermore, an important electronic transfer from nanotube to the gas molecule was detected, which would indicate chemical adsorption. Density of states analysis also show a considerable stabilization of COS molecule after adsorption. Our study suggests that a Pt-doped carbon surface could act as a promising adsorbent and chemical sensor for COS gas removal or detection purposes. 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: Orazi, Valeria. Universidad Nacional del Sur. Departamento de Ingeniería Eléctrica y de Computadoras; Argentina. 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. (2020). Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study. http://hdl.handle.net/11336/144226

MLA

González Fá, Alejandro Javier et al. "Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study." 2020. http://hdl.handle.net/11336/144226.

Chicago

González Fá, Alejandro Javier et al. 2020. "Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study.". http://hdl.handle.net/11336/144226.

Harvard

González Fá, A. J. E. A. 2020, Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study, Elsevier Science, available at: http://hdl.handle.net/11336/144226 [Accessed 7 Aug. 2026].

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Title: Adsorption of carbonyl sulfide on Pt-doped vacancy-defected SWCNT: A DFT study

Author / contributors: González Fá, Alejandro Javier et al

Publisher: Elsevier Science

Publication year: 2020

ISSN: 0169-4332

ISSN: 0169-4332

Language: English

Subjects

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BONDING; COS; DENSITY FUNCTIONAL THEORY; PLATINUM-DOPED SWCNT; SINGLE-VACANCY; https://purl.org/becyt/ford/1.3; https://purl.org/becyt/ford/1