Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon

• Main Authors: Zahoor Iqbal, Saima Sadiq, Muhammad Sadiq, Muhammad Ali, Khalid Saeed, Najeeb Ur Rehman, Mohammad Ilyas, Saif Ullah, Saeed Ullah Jan, Iftikhar Ahmad, Mian Hussain Shah
• Format: Article
• Language: English
• Published: MDPI AG 2020-04-01
• Series: Crystals
• Subjects: MnFe₂O₄; Ca-MnFe₂O₄; DFT; oxidation; hydrocarbon
• Online Access: https://www.mdpi.com/2073-4352/10/4/335
• ISSN: 2073-4352

Manganese ferrite (MnFe₂O₄) and calcium-doped manganese ferrite (Ca-MnFe₂O₄) were synthesized, characterized, and tested for oxidation of hydrocarbons (CH) in a self-designed gas blow rotating (GBR) reactor. The uniformly sized and thermally stable MnFe₂O₄nanoparticles (molar ratio, 1/284.5) showed a reasonable catalytic activity (productivity: 366.17 mmolg⁻¹h⁻¹) with 60% selectivity at 80 °C, which was further enhanced by calcium doping (productivity: 379.38 mmolg⁻¹h⁻¹). The suspicious behavior of Ca-MnFe₂O₄ was disclosed experimentally and theoretically as well.