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

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....

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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:	MnFe<sub>2</sub>O<sub>4</sub> Ca-MnFe<sub>2</sub>O<sub>4</sub> DFT oxidation hydrocarbon
Online Access:	https://www.mdpi.com/2073-4352/10/4/335

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spelling	doaj-aa2b1da309314d2ca5025185e2dde5162020-11-25T03:54:25ZengMDPI AGCrystals2073-43522020-04-011033533510.3390/cryst10040335Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of HydrocarbonZahoor Iqbal0Saima Sadiq1Muhammad Sadiq2Muhammad Ali3Khalid Saeed4Najeeb Ur Rehman5Mohammad Ilyas6Saif Ullah7Saeed Ullah Jan8Iftikhar Ahmad9Mian Hussain Shah10Department of Chemistry, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, Bacha Khan University, Charsadda 24420, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanChemical and Life Sciences, Qurtuba University of Science & Information Technology, Peshawar 25000, PakistanCenter for Computational Materials Science, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanCenter for Computational Materials Science, University of Malakand, Chakdara 18800, PakistanDepartment of Chemistry, University of Malakand, Chakdara 18800, PakistanManganese ferrite (MnFe<sub>2</sub>O<sub>4</sub>) and calcium-doped manganese ferrite (Ca-MnFe<sub>2</sub>O<sub>4</sub>) 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 MnFe<sub>2</sub>O<sub>4 </sub>nanoparticles (molar ratio, 1/284.5) showed a reasonable catalytic activity (productivity: 366.17 mmolg<sup>−1</sup>h<sup>−1</sup>) with 60% selectivity at 80 °C, which was further enhanced by calcium doping (productivity: 379.38 mmolg<sup>−1</sup>h<sup>−1</sup>). The suspicious behavior of Ca-MnFe<sub>2</sub>O<sub>4</sub> was disclosed experimentally and theoretically as well.https://www.mdpi.com/2073-4352/10/4/335MnFe<sub>2</sub>O<sub>4</sub>Ca-MnFe<sub>2</sub>O<sub>4</sub>DFToxidationhydrocarbon
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	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
spellingShingle	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 Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon Crystals MnFe<sub>2</sub>O<sub>4</sub> Ca-MnFe<sub>2</sub>O<sub>4</sub> DFT oxidation hydrocarbon
author_facet	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
author_sort	Zahoor Iqbal
title	Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon
title_short	Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon
title_full	Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon
title_fullStr	Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon
title_full_unstemmed	Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon
title_sort	synergetic effect of calcium doping on catalytic activity of manganese ferrite: dft study and oxidation of hydrocarbon
publisher	MDPI AG
series	Crystals
issn	2073-4352
publishDate	2020-04-01
description	Manganese ferrite (MnFe<sub>2</sub>O<sub>4</sub>) and calcium-doped manganese ferrite (Ca-MnFe<sub>2</sub>O<sub>4</sub>) 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 MnFe<sub>2</sub>O<sub>4 </sub>nanoparticles (molar ratio, 1/284.5) showed a reasonable catalytic activity (productivity: 366.17 mmolg<sup>−1</sup>h<sup>−1</sup>) with 60% selectivity at 80 °C, which was further enhanced by calcium doping (productivity: 379.38 mmolg<sup>−1</sup>h<sup>−1</sup>). The suspicious behavior of Ca-MnFe<sub>2</sub>O<sub>4</sub> was disclosed experimentally and theoretically as well.
topic	MnFe<sub>2</sub>O<sub>4</sub> Ca-MnFe<sub>2</sub>O<sub>4</sub> DFT oxidation hydrocarbon
url	https://www.mdpi.com/2073-4352/10/4/335
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Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon

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