The structural properties of LaRO<sub>3</sub>(R=Cr, Mn, Fe): a first-principles calculation

Li, Y. R.; Hou, Zhentao; Wang, T. X.; Li, Y.; Liu, H. Y.; Dai, Xuefang; Liu, G. D.

doi:10.1088/1742-6596/827/1/012015

Cited by 6 publications

(4 citation statements)

References 28 publications

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“…As summarized in Tables S1,S2 (Supporting Information), LMO, LFO, and LCO are stable in A-AFM, G-AFM, and FM states, respectively, which agree with theoretical and experimental works. [47,48] Additionally, the calculated lattice parameters of the three perovskites agree with those reported in the literature. [22,23,45] For substitution, Tables S3 The stable structure of these electrocatalysts is selected with the lowest E f .…”

Section: Designed Bulk Structure Of Lpossupporting

confidence: 85%

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

Somdee,

Rittiruam,

Saelee

et al. 2024

Advcd Theory and Sims

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The effects of B‐site substitution (B═Mn, Fe, and Co) in La‐based perovskite oxides (LPOs); LaMnO3, LaFeO3, LaCoO3, as bifunctional electrocatalysts during oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) in metal–air batteries (MABs) under an alkaline electrolyte (pH = 13) are investigated using density functional theory (DFT). It is found that LaMnO3 exhibits higher ORR activity than others with ORR overpotential (ηORR) of 0.57 V, but its OER activity is poor with OER overpotential (ηOER) of 1.12 V. The ηORR (0.59 V) and ηOER (1.13 V) of LaMn0.75Fe0.25O3 closely resemble those of LaMnO3, suggesting that Fe substitution does not yield appreciable enhancements in activity. Fe substitution reduces the ORR and OER activity because the adsorption energies of intermediate species on Fe‐substituted LPOs surfaces are too strong to obtain a potential determining step for ORR and OER. According to Sabatier's principle, the LaMn0.25Co0.75O3 demonstrates superior OER activity compared to the other composition, while ORR activity approximates that of LaMnO3, evidenced by ηORR of 0.65 V and ηOER of 0.53 V. The Co‐terminated LaMn0.25Co0.75O3 shows bifunctional activity higher than Mn/Co termination, indicating that Co is an active site for OER and Mn is a promoter for improved ORR activity.

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Section: Designed Bulk Structure Of Lpossupporting

confidence: 85%

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

Somdee,

Rittiruam,

Saelee

et al. 2024

Advcd Theory and Sims

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“…12 shows that the . We note that similar variations in the bond length and bond angle are observed in the family of pure and doped perovskites AMO 3 (A =Sr, Ca, La) [10,[54][55][56] which are higher symmetry compounds than LiMPO 4 . However, unlike olivines, in pervoskites these minor variations (∆d i , ∆θ i ) with respect to the change in the valence electron concentration (VEC) create a rich electronic and magnetic phase diagram [2,9,10,54,55].…”

Section: M-o-m Chains the Spinels Have Zig-zag M-o-m Chainssupporting

confidence: 70%

“…However, unlike olivines, in pervoskites these minor variations (∆d i , ∆θ i ) with respect to the change in the valence electron concentration (VEC) create a rich electronic and magnetic phase diagram [2,9,10,54,55]. For example, if we compare the JT distorted orthorhombic LaMnO 3 and LaCrO 3 , the ∆d i and ∆θ i are 0.2 Å and 2 • respectively [54,56,57]. Here, while the Cr based compound is found to be G-type antiferromagnetic, the Mn one stabilizes in type-A antiferromagnetic configuration.…”

Section: M-o-m Chains the Spinels Have Zig-zag M-o-m Chainsmentioning

confidence: 99%

Universality in the electronic structure of 3d transition metal oxides

Parida

Kashikar

Jena

et al. 2018

Journal of Physics and Chemistry of Solids

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Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to explain certain properties associated with these compounds or in rare cases few members of a family are investigated to define a particular trend exhibited by that family. Here, with the objective of generalization, we have investigated the electronic structure of three families of compounds, namely, highly symmetric cubic mono-oxides, symmetrylowered spinels and asymmetric olivine phosphates, through density functional calculations. From the results we have developed empirical hypotheses involving electron hopping, electron-lattice coupling, Hund's rule coupling, strong correlation and d-band filling. These hypotheses, classified through the point group symmetry of the transition metal -oxygen complexes, can be useful to understand and predict the electronic and magnetic structure of 3d TMOs.

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“…The oxygen ions in these two planes through which the reference axis passes will be called apical oxygen, Oa, while the other tilting which can be related to distortion has a definite trend of increase with substitution in the Pbnm phase followed by a trend of decrement in the R3̅ c phase. This distortion may be a resultant of a strong hybridization due to overlap of B-3d and O-2p orbitals [85]. The distortion may vary depending on the ionic valency and spin.…”

Section: Bond Length and Bond Angle Analysismentioning

confidence: 99%

Structural change from Pbnm to R3̅c phase with varying Fe/Mn content in (1-x) LaFeO3.xLaMnO3 solid solution leading to modifications in octahedral tilt and valence states

Rini

Gupta

Mittal

et al. 2021

Journal of Alloys and Compounds

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The structural properties of LaRO₃(R=Cr, Mn, Fe): a first-principles calculation

Cited by 6 publications

References 28 publications

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

Universality in the electronic structure of 3d transition metal oxides

Structural change from Pbnm to R3̅c phase with varying Fe/Mn content in (1-x) LaFeO3.xLaMnO3 solid solution leading to modifications in octahedral tilt and valence states

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The structural properties of LaRO3(R=Cr, Mn, Fe): a first-principles calculation

Cited by 6 publications

References 28 publications

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

First‐Principles Investigations on Effects of B‐Site Substitution (B═Mn, Fe, and Co) on La‐Based Perovskite Oxides As Bifunctional Electrocatalysts for Rechargeable Metal–Air Batteries

Universality in the electronic structure of 3d transition metal oxides

Structural change from Pbnm to R3̅c phase with varying Fe/Mn content in (1-x) LaFeO3.xLaMnO3 solid solution leading to modifications in octahedral tilt and valence states

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The structural properties of LaRO₃(R=Cr, Mn, Fe): a first-principles calculation