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Peer-reviewedCC BY-NC 3.0Nanoscale Advances

First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study

  • Tabe N. Ntui1
  • Joy O. Uket2
  • David John3
  • Francisca Bassey1
  • Abosede Adejoke Badeji4,5
5 affiliations
  1. 1Department of Chemistry, University of Cross River State Calabar Nigeria
  2. 2Department of Statistics, University of Calabar Calabar Nigeria
  3. 3Department of Biochemistry, Modibbo Adama University Yola Nigeria
  4. 4Centre of Medicine and Diagnostics, Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences, Saveetha University Chennai India
  5. 5Department of Chemical Sciences, Tai Solarin University of Education Ogun State Nigeria
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Abstract

This study explores the gas-sensing capabilities of Ti/Sn dual-functionalized carbon nano-onion (TiSn@CNO) nanostructured systems by density functional theory (DFT) using the B3LYP-D3/Def2-SVP computational approach. The electronic analysis of the pristine and functionalized derivatives reveals a systematic decrease in the HOMO–LUMO energy gap (ΔE) from 1.918 eV (pristine CNO) to 1.714 eV (Sn@CNO), 1.400 eV (Ti@CNO), and 1.389 eV (TiSn@CNO), indicating an increase in electronic responsiveness with metal addition. When a gas is adsorbed on TiSn@CNO, the energy gaps of TiSn@CNO are further reduced to around 1.277 eV. Based on the interacting gas, the CO–TiSn@CNO system exhibited the most significant ΔE decrease (1.277 eV), while the NO2–TiSn@CNO system exhibited the most significant increase (1.603 eV), depicting that the device responds to these gases differently. The results of the adsorption energy show that all surface interactions are thermodynamically favourable, with a range of −0.020243 to −0.107616 a.u. Weak adsorption is observed with CH4−, and CO2−, while strong adsorption is obtained for the H2O–, H2S–, and NH3–TiSn@CNO systems. In general, the energy gap results, together with the negative adsorption energies, confirm that these systems are thermodynamically favourable for potential application in atmospheric gas sensors.

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Cite

BibTeXRIS
BibTeX
@article{ntui2026firstprinciples,
  title = {{First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study}},
  author = {Tabe N. Ntui and Joy O. Uket and David John and Francisca Bassey and Abosede Adejoke Badeji},
  journal = {Nanoscale Advances},
  year = {2026},
  month = sep,
  doi = {10.1039/d6na00369a},
  url = {https://doi.org/10.1039/d6na00369a},
  note = {CC BY-NC 3.0},
}
RIS
TY  - JOUR
TI  - First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study
AU  - Tabe N. Ntui
AU  - Joy O. Uket
AU  - David John
AU  - Francisca Bassey
AU  - Abosede Adejoke Badeji
PY  - 2026
DA  - 2026/09/28
JO  - Nanoscale Advances
DO  - 10.1039/d6na00369a
UR  - https://doi.org/10.1039/d6na00369a
AB  - This study explores the gas-sensing capabilities of Ti/Sn dual-functionalized carbon nano-onion (TiSn@CNO) nanostructured systems by density functional theory (DFT) using the B3LYP-D3/Def2-SVP computational approach. The electronic analysis of the pristine and functionalized derivatives reveals a systematic decrease in the HOMO–LUMO energy gap (ΔE) from 1.918 eV (pristine CNO) to 1.714 eV (Sn@CNO), 1.400 eV (Ti@CNO), and 1.389 eV (TiSn@CNO), indicating an increase in electronic responsiveness with metal addition. When a gas is adsorbed on TiSn@CNO, the energy gaps of TiSn@CNO are further reduced to around 1.277 eV. Based on the interacting gas, the CO–TiSn@CNO system exhibited the most significant ΔE decrease (1.277 eV), while the NO2–TiSn@CNO system exhibited the most significant increase (1.603 eV), depicting that the device responds to these gases differently. The results of the adsorption energy show that all surface interactions are thermodynamically favourable, with a range of −0.020243 to −0.107616 a.u. Weak adsorption is observed with CH4−, and CO2−, while strong adsorption is obtained for the H2O–, H2S–, and NH3–TiSn@CNO systems. In general, the energy gap results, together with the negative adsorption energies, confirm that these systems are thermodynamically favourable for potential application in atmospheric gas sensors.
SN  - 2516-0230
ER  -