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Structural, Mechanical, Electronic and Optical Properties of N-Decorated Single-Walled Silicon Carbide Nanotube Photocatalyst for Hydrogen Evolution via Water Splitting

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dc.contributor.author Itasa, Yahaya Saadu
dc.contributor.author Razalib, Razif
dc.contributor.author Tataa, Salisu
dc.contributor.author Koloc, Mohammed
dc.contributor.author Osmand, Hamid
dc.contributor.author Idris, Abubakr M.
dc.contributor.author Khandaker, Mayeen Uddin
dc.date.accessioned 2024-08-29T06:38:32Z
dc.date.available 2024-08-29T06:38:32Z
dc.date.issued 2023-11-15
dc.identifier.uri http://dspace.daffodilvarsity.edu.bd:8080/handle/123456789/13273
dc.description.abstract This work investigates the fundamental photocatalytic properties of nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for hydrogen evolution for the first time. Investigations of the structural, mechanical, electronic, and optical properties of the studied systems were carried out using popular density functional theory implemented in quantum ESPRESSO and Yambo codes. Analysis of the structural properties revealed high mechanical stability with the 3.6% and 7.4% N-doped SWSiCNT. The calculated band gap of the N-doped SWSiCNT with 3.6% demonstrated a value of 2.56 eV which is within the photocatalytic range of 2.3 eV-2.8 eV. The hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) potentials of the 3.6% N-doped SWSiCNT also showed good agreement with previous theoretical data. The studied material showed the best photocatalytic performance in both parallel and perpendicular directions by absorbing photons in the visible region. Therefore, the observed structural, mechanical, electronic and optical behaviors demonstrated by the 3.6% N-doped SWSiCNT exposed it as a better photocatalyst for hydrogen production under visible light. en_US
dc.language.iso en_US en_US
dc.publisher National Institute for Materials Science en_US
dc.subject Hydrogen energy en_US
dc.subject Silicon carbide en_US
dc.title Structural, Mechanical, Electronic and Optical Properties of N-Decorated Single-Walled Silicon Carbide Nanotube Photocatalyst for Hydrogen Evolution via Water Splitting en_US
dc.title.alternative A Dft Study en_US
dc.type Article en_US


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