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A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption

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Abstract

Using density functional theory, the structural and electronic configuration of transition metal atom (Co, Cr, Cu, Mn, Mo, and Nb)-doped BiFeO3(BFO) perovskite for adsorption of CO gas molecules has been studied in a systematic way. A detailed analysis of energy, geometry and an electronic configuration of transition metal atoms doped in A site of BFO perovskite structure towards CO adsorption is carried out. The CO gas molecule adsorption phenomenon on transition metal-doped BFO is investigated in terms of adsorption energy after geometry optimization, adsorption distance, charge density difference, and the spectrum of the density of states. Our results revealed that CO gas is chemisorbed on Mo-doped BiFeO3 perovskite structure. Also, calculation results indicate that CO preferably adsorbs on Mo-doped BiFeO3 with an adsorption energy of − 1.05 eV. Further results from the density of states plot (DOS) suggest that Mo-doped BFO (010) can be introduced as a promising candidate in chemiresistive gas sensing devices for detecting CO gas molecule.

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The authors did not receive any funding support from any organization for the submitted work.

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Authors and Affiliations

  1. Deen Dayal Upadhyay Kaushal Kendra, Dr Babasaheb Ambedkar Marathwada University, Aurangabad, MS, India

    Amogh A. Sambare

  2. Padmabhooshan Vasantdada Patil Institute of Technology, Bavdhan, Pune, India

    Ramkisan Pawar

  3. Department of Physics, RUSA Centre for Advance Sensor Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad, MS, India

    Mahendra Shirsat

Authors
  1. Amogh A. Sambare
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  3. Mahendra Shirsat
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The corresponding author prepared manuscript and performed calculations. Other authors contributed in analysing the DFT results and reviewing the manuscript.

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Correspondence to Amogh A. Sambare.

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Sambare, A.A., Pawar, R. & Shirsat, M. A DFT investigation on transition metal (Co, Cr, Cu, Mn, Mo and Nb)-doped bismuth ferrite oxide (BiFeO3) for CO gas adsorption. Theor Chem Acc 142, 61 (2023). https://doi.org/10.1007/s00214-023-03000-0

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