DFT + U +V Investigation on Adsorption of Gas Molecules (CO, SO₂, NO, and NO₂) on Ni Doped Bismuth Ferrite Oxide (010)

Abstract:

The structural and electrical adsorption performance of carbon monoxide (CO), nitrous oxide (NO), nitrous dioxide (NO₂), and sulphur dioxide (SO₂) are explored using density functional theory calculations on Ni-doped atoms in the crystal structure of bismuth ferrite oxide (BFO). DFT+U+V offers a more complete description than either DFT or DFT+U alone. Good agreement with the experiments is obtained for both the band gap and the crystal field splitting. Ni-doped BFO (010) has adsorption energies of -0.35443 Ry for CO, -0.056076 Ry for NO, -5.64867 Ry for NO₂, and -55.5483 Ry for SO₂. Also, it was found that the energy of the band gap in pure BFO (010) can be lowered by adding Ni atoms. Further evidence from the DOS plot that Ni-doped BFO (010) may be considered as an emerging doped perovskite in high temperature gas sensing system for SO₂ detection.

• Periodical: Key Engineering Materials (Volume 980)
• Pages: 41-48
• DOI: https://doi.org/10.4028/p-90hgO8
• Online since: April 2024
• Authors: Amogh Sambare*, Ramkisan Pawar, Mahendra Shirsat
• Keywords: Adsorption Energy, Band Gap, Density Functional Theory, Density of States, Gas Adsorption

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