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The Catalytic Effect of Organometallic Compounds on Oxygen-Hydrazine Fuel Cell: A DFT Study

  • CHEMICAL KINETICS AND CATALYSIS
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Abstract

The interesting areas of research is fuel cells, where the role of catalytic action in the cathode and anode is of interest. In this research, using density functional theory (DFT) and B3LYP/6-31G* method, the catalyst effect of TM–C4H4 (organometallic compounds) (TM = Zn, Cr) in oxygen–hydrazine (N2H4) fuel cell was examined. The transition metals in organometallic compounds influence the bond length of O2 in the cathode and N2H4 in the anode. Specifically, the bond length of O2 in the vicinity of TM-C4H4 increased by 23–25%, while the bond length of N=N in N2H4 increased by 1.5–3% on average. This bond length elevation is due to charge transfer to π*-orbitals of O2 and N2H4 molecules, this catalytic action of organometallic compounds leads to elevated rate of the O2–N2H4 fuel cell reaction.

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Authors and Affiliations

  1. Faculty of Chemistry, North-Tehran Branch, Islamic Azad University, Tehran, Iran

    Zohreh Mohammadi Ahmadmahmodi & Mehran Aghaie

  2. Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

    Maziar Noei

  3. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Hossein Aghaie

Authors
  1. Zohreh Mohammadi Ahmadmahmodi
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  2. Mehran Aghaie
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  3. Maziar Noei
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  4. Hossein Aghaie
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Correspondence to Maziar Noei.

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Ahmadmahmodi, Z., Aghaie, M., Noei, M. et al. The Catalytic Effect of Organometallic Compounds on Oxygen-Hydrazine Fuel Cell: A DFT Study. Russ. J. Phys. Chem. 95, 1581–1584 (2021). https://doi.org/10.1134/S0036024421080021

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  • DOI: https://doi.org/10.1134/S0036024421080021

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