DFT + U +V Investigation on Adsorption of Gas Molecules (CO, SO<sub>2</sub>, NO, and NO<sub>2</sub>) 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.