Synergetic effect of calcium doping on catalytic activity of manganese ferrite: DFT study and oxidation of hydrocarbon

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

doi:10.3390/cryst10040335

Synergetic effect of calcium doping on catalytic activity of manganese ferrite: DFT study and oxidation of hydrocarbon

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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 MnFe₂O₄ nanoparticles (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.

Original language	English
Article number	335
Journal	Crystals
Volume	10
Issue number	4
DOIs	https://doi.org/10.3390/cryst10040335
State	Published - Apr 2020
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

Ca-MnFeO
DFT
Hydrocarbon
MnFeO
Oxidation

ASJC Scopus subject areas

General Chemical Engineering
General Materials Science
Condensed Matter Physics
Inorganic Chemistry

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10.3390/cryst10040335

Cite this

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title = "Synergetic effect of calcium doping on catalytic activity of manganese ferrite: DFT study and oxidation of hydrocarbon",

abstract = "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 MnFe2O4 nanoparticles (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.",

keywords = "Ca-MnFeO, DFT, Hydrocarbon, MnFeO, Oxidation",

author = "Zahoor Iqbal and Saima Sadiq and Muhammad Sadiq and Muhammad Ali and Khalid Saeed and Rehman, \{Najeeb Ur\} and Mohammad Ilyas and Saif Ullah and Jan, \{Saeed Ullah\} and Iftikhar Ahmad and Shah, \{Mian Hussain\}",

note = "Publisher Copyright: {\textcopyright} 2020 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2020",

month = apr,

doi = "10.3390/cryst10040335",

language = "English",

volume = "10",

journal = "Crystals",

issn = "2073-4352",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

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TY - JOUR

T1 - Synergetic effect of calcium doping on catalytic activity of manganese ferrite

T2 - DFT study and oxidation of hydrocarbon

AU - Iqbal, Zahoor

AU - Sadiq, Saima

AU - Sadiq, Muhammad

AU - Ali, Muhammad

AU - Saeed, Khalid

AU - Rehman, Najeeb Ur

AU - Ilyas, Mohammad

AU - Ullah, Saif

AU - Jan, Saeed Ullah

AU - Ahmad, Iftikhar

AU - Shah, Mian Hussain

PY - 2020/4

Y1 - 2020/4

N2 - 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 MnFe2O4 nanoparticles (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.

AB - 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 MnFe2O4 nanoparticles (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.

KW - Ca-MnFeO

KW - DFT

KW - Hydrocarbon

KW - MnFeO

KW - Oxidation

UR - https://www.scopus.com/pages/publications/85083763706

U2 - 10.3390/cryst10040335

DO - 10.3390/cryst10040335

M3 - Article

AN - SCOPUS:85083763706

SN - 2073-4352

VL - 10

JO - Crystals

JF - Crystals

IS - 4

M1 - 335

ER -

Synergetic effect of calcium doping on catalytic activity of manganese ferrite: DFT study and oxidation of hydrocarbon

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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