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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: a DFT study

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This work investigated 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.

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Creator
  • Name
    Yahaya Saadu Itas
    Organization
    Bauchi State University Gadau
    Sub organization
    Department of Physics
    Role
    author
    Name
    Razif Razali
    Organization
    Universiti Teknologi Malaysia
    Sub organization
    Department of Physics Faculty of Science
    Role
    author
    Name
    Salisu Tata
    Organization
    Bauchi State University Gadau, Bauchi
    Sub organization
    Department of Physics
    Role
    author
    Name
    Mohammed Kolo
    Organization
    Borno State University
    Sub organization
    Department of Physics
    Role
    author
    Name
    Hamid Osman
    Organization
    Taif University
    Sub organization
    College of Applied Medical Sciences
    Role
    author
    Name
    Abubakr M. Idris
    ORCID
    https://orcid.org/0000-0003-4038-4769
    Organization
    King Khalid University
    Sub organization
    College of Science
    Role
    author
    Name
    Mayeen Uddin Khandaker
    ORCID
    https://orcid.org/0000-0003-3772-294X
    Organization
    Sunway University
    Sub organization
    Centre for Applied Physics and Radiation Technologies
    Role
    author
Contact agent
  • Name
    Mayeen Uddin Khandaker
    Email
    mayeenk@sunway.edu.my
    Organization
    Sunway University
    Department
    Centre for Applied Physics and Radiation Technologies
Keyword
Resource type
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Date published
  • 18/10/2023
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Manuscript type
  • Accepted manuscript
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Last modified
  • 05/01/2024

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