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

Amogh A. Sambare, Ramkisan S. Pawar, Mahendra D. Shirsat
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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.
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掺杂镍的氧化铋铁氧体(010)对气体分子(一氧化碳、二氧化硫、一氧化氮和二氧化氮)吸附的 DFT + U + V 研究
利用密度泛函理论计算氧化铋铁氧体(BFO)晶体结构中的掺镍原子,探讨了一氧化碳(CO)、一氧化二氮(NO)、二氧化亚氮(NO2)和二氧化硫(SO2)的结构和电吸附性能。DFT+U+V 提供了比单独使用 DFT 或 DFT+U 更完整的描述。带隙和晶场分裂均与实验结果吻合。掺镍的 BFO (010) 对 CO 的吸附能为 -0.35443 Ry,对 NO 的吸附能为 -0.056076 Ry,对 NO2 的吸附能为 -5.64867 Ry,对 SO2 的吸附能为 -55.5483 Ry。此外,研究还发现,加入 Ni 原子可以降低纯 BFO (010) 的带隙能量。DOS 图进一步证明,掺杂镍的 BFO (010) 可被视为一种新兴的掺杂包晶,可用于高温气体传感系统的二氧化硫检测。
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