The effect of Ta doping to the crystal structure of La0.67Ca0.33MnO3 perovskite oxide using DFT method

Chik, Abdullah; Faizul, Che Pa; Zaki, Ruhiyuddin Mohd; Saad, S.; Yeoh, Cheow Keat; Noorina, H. J.

doi:10.1063/1.4981863

Cited by 1 publication

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“…Slab models were cut from the (001) plane of LaMnO 3 bulk ( Pm 3 m ) with a lattice constant a = 3.88 Å. − We selected the six-layer slab for the geometry optimization with a vacuum gap of 15 Å, preventing the interaction between repeated slabs. The slab models were designed with different terminated cations: La–O and Mn–O exposed outmost layers were denoted as La-end and Mn-end, respectively.…”

Section: Methodsmentioning

confidence: 99%

Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies

Wang

Peng

Yang

et al. 2018

Environ. Sci. Technol.

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The modified perovskites (La SrMnO) were prepared using the selective dissolution method for the selective catalytic oxidation (SCO) of NH. We found that more Mn cations and active surface oxygen species formed on the catalyst's surface with increasing the dissolution time (dis). The 1h-dis catalyst exhibited excellent NH conversion, and it performed well in the presence of SO and HO. The 10h-dis and 72h-dis catalysts produced considerable NO and NO at high temperatures, while they were not detected from the fresh catalyst. Both temperature-programmed experiments and density functional theory calculations proved that NH strongly and mostly bonded to the B-site cations of the perovskite framework rather than A-site cations: this framework limited the bonding of SO to the surface. The reducibility increased superfluously after more than 10 h of immersion. The adsorptions of NH on Mn exposed surface were stronger than that on La or Sr exposed surfaces. The selective catalytic reduction, nonselective catalytic reduction, and catalytic oxidation reactions all contributed to NH conversion. The formed NO from catalytic oxidation preferred to react with -NH/-NH to form N/NO.

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Section: Methodsmentioning

confidence: 99%

Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies

Wang

Peng

Yang

et al. 2018

Environ. Sci. Technol.

View full text Add to dashboard Cite

show abstract

The effect of Ta doping to the crystal structure of La0.67Ca0.33MnO3 perovskite oxide using DFT method

Cited by 1 publication

References 8 publications

Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies

Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies

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The effect of Ta doping to the crystal structure of La0.67Ca0.33MnO3 perovskite oxide using DFT method

Cited by 1 publication

References 8 publications

Performance of Modified LaxSr1–xMnO3 Perovskite Catalysts for NH3 Oxidation: TPD, DFT, and Kinetic Studies

Performance of Modified LaxSr1–xMnO3 Perovskite Catalysts for NH3 Oxidation: TPD, DFT, and Kinetic Studies

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Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies

Performance of Modified La_xSr_1–xMnO₃ Perovskite Catalysts for NH₃ Oxidation: TPD, DFT, and Kinetic Studies