Affiliations 

  • 1 Department of Physics, Bauchi State University Gadau, PMB 65, 751105 Gadau, Bauchi, Nigeria
  • 2 Department of Physics, Federal University, 720223 Dutse, Nigeria
  • 3 Department of Physics, Federal College of Education Zaria, PMB 1041, 810282 Kaduna, Nigeria
  • 4 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 Johor Bahru, Johor, Malaysia
  • 5 Department of Physics, American International University-Bangladesh (AIUB), 408/1, Kuratoli, Khilkhet, 1229 Dhaka, Bangladesh
  • 6 Department of Radiological Sciences, College of Applied Medical Sciences, Taif University, 21944 Taif, Saudi Arabia
  • 7 Centre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University, 47500 Bandar Sunway, Selangor, Malaysia
ACS Omega, 2023 Oct 17;8(41):38632-38640.
PMID: 37867711 DOI: 10.1021/acsomega.3c05907

Abstract

This study investigated the photocatalytic properties of MoS2-doped boron nitride nanotubes (BNNTs) for overall water splitting using popular density functional theory (DFT). Calculations of the structural, mechanical, electronic, and optical properties of the investigated systems were performed using both the generalized gradient approximation and the GW quasi-particle correction methods. In our calculations, it was observed that only (10, 10) and (12, 12) single-walled BNNTs (SWBNNTs) turned out to be stable toward MoS2 doping. Electronic property calculations revealed metallic behavior of (10, 10)-MoS2-doped SWBNNTs, while the band gap of (12, 12) SWBNNT was narrowed to 2.5 eV after MoS2 doping, which is within the obtained band gaps for other photocatalysts. Hence, MoS2 influences the conduction band of pure BNNT and improves its photocatalytic properties. The water-splitting photocatalytic behavior is found in (12, 12) MoS2-doped SWBNNT, which showed higher water oxidation (OH-/O2) and reduction (H+/H2) potentials. In addition, optical spectral calculations showed that MoS2-doped SWBNNT had an optical absorption edge of 2.6 eV and a higher absorption in the visible region. All of the studied properties confirmed MoS2-doped SWBNNT as a better candidate for next-generation photocatalysts for hydrogen evolution through the overall water-splitting process.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.