Structural, electronic and magnetic investigations on PLD based La2Ni1-xFexMnO6 disordered thin films

Tirmali, Pravin M.; Mane, Sagar M.; Kadam, Snehal; Kulkarni, S. B.

doi:10.5185/amlett.2017.1518

Cited by 6 publications

(9 citation statements)

References 41 publications

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“…[49] On the other hand, the presence of shoulder peaks around 647.2 � 0.5 eV attributed to the satellite peak for MnO (Mn 2 + ) impurity. [50,51] Similarly, in the case of Ni, the binding energy values for Ni 2p 3/2 and Ni 2p 1/2 were found in the range of 855.1-856 eV and 872.9-873.5 eV, respectively for Ni(OH) 2 . The satellite peaks observed in the range of 861.3-861.6 eV and 879.6-879.8 eV were also the characteristic peaks of the Ni 2 + state for Ni(OH) 2 species, Figure 2d-f. [24,52] The XPS of Al, Si, C, and O are provided in the supporting information, Figure S1 S2a and S3a.…”

Section: Resultsmentioning

confidence: 84%

“…The binding energy values in these ranges signified the presence of Mn 4+ state, usually found in MnO 2 [49] . On the other hand, the presence of shoulder peaks around 647.2±0.5 eV attributed to the satellite peak for MnO (Mn 2+ ) impurity [50,51] . Similarly, in the case of Ni, the binding energy values for Ni 2p 3/2 and Ni 2p 1/2 were found in the range of 855.1–856 eV and 872.9–873.5 eV, respectively for Ni(OH) 2 .…”

Section: Resultsmentioning

confidence: 92%

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Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

et al. 2022

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The influence of two different surface matrices, that is, zeolite‐Y and multi‐walled carbon nanotubes (MWCNTs), on the electrocatalytic ability of Ni(OH)2 combined with MnO2 has been studied. The Ni and Mn loaded in different ratio exhibited different current density with respect to the change in the nature of support. The MnO2−Ni(OH)2 catalyst decorated like a fish in a net‐stock at the interface of the zeolite‐Y and the MWCNT with high Ni(II) content provided the highest current density of 3.8 Amg−1 and 3.6 Amg−1 with platinum and graphitic rod as counter electrode, respectively. The study revealed that both the concentration of the Ni(II) as well as the nature of the support influenced the electrochemical behaviour of MnO2−Ni(OH)2. The electrochemical surface area as well as the durability of the catalyst having two different supports showed higher values in comparison to those in single matrix. The plot of current density vs. square root of scan rate showed diffusion control methanol oxidation process. The results predicted that the MnO2−Ni(OH)2 catalyst containing both zeolite‐Y and MWCNT surface indicated that under the highly basic condition it can withstand for long period without significant loss in current density during the methanol oxidation reaction process.

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Section: Resultsmentioning

confidence: 84%

Section: Resultsmentioning

confidence: 92%

Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

et al. 2022

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“…criteria can narrow the candidate space from thousands of oxides to just a handful. At each down-selection criteria we have highlighted one material among many that appear interesting due to relatively low prediction uncertainty, relatively wide stability range, high cation/structure complexity, verified experimental synthesis, [80][81][82][83][84] and a lack of any STCH-specific experimental investigations that we are aware of. Importantly, this screening "rediscovers" the known STCH material BCM-12R.…”

Section: And Uncertainties {σmentioning

confidence: 99%

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

et al. 2023

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We present a graph neural network modeling approach that fully automates the prediction of the DFT-relaxed vacancy formation enthalpy of any crystallographic site from its DFT-relaxed host structure. Applicable to arbitrary structures with an accuracy limited principally by the amount/diversity of the data on which it is trained, this model accelerates the screening of vacancy defects by many orders of magnitude by replacing the DFT supercell relaxations required for each symmetrically unique crystal site. It can thus be used off-the-shelf to rapidly screen 10,000s of crystal structures (which can contain millions of unique defects) from existing databases of DFT-relaxed crystal structures. This modeling approach therefore provides a significant screening and discovery capability for a plethora of applications in which vacancy defects are the primary driver of a material's utility. For example, by high-throughput screening the Materials Project's metal oxides, we rapidly "re-discover" and identify new high potential candidate materials for hydrogen generation via solar thermochemical water splitting and energy storage, for CO 2 conversion via reverse water gas shift chemical looping, and for cathodes in solid oxide fuel cells. Thermodynamic modeling on the basis of the high-throughput screening results allows us to connect the predicted defect energies to high temperature process conditions relevant to the different application areas, and we extract the reduction entropies as an additional selection criterion for high-performance materials. Further model development and accumulation of additional training data will only serve to expand the significant utility of this generalizable defect model to solving materials discovery problems in clean energy applications and beyond. 1 1 Introduction 2 High-accuracy calculations of vacancy defect formation en-3 thalpies elucidate the primary and critical figure of merit needed 4 to assess a material's utility across a large variety of applications.5These can range anywhere from catalysis (e.g., oxides for water 6 splitting 1-3 ), to degradation resistance in extreme environments 7 (e.g., radiation hardness of transition metal dichalcogenides 4,5 ), 8 to neuromorphic computing (e.g., tuning metal-to-insulator tran-9 sition with oxygen vacancy formation 6,7 ), to multiferroics (e.g., 10 oxygen vacancy induced magnetic phase transitions 8 ). 11 Density functional theory (DFT) is the method of choice to 12 compute these vacancy formation enthalpies in a high through-13 put fashion. However, given the need for supercell construc-14 tion, atomic force relaxation, and the general presence of mul-15 tiple non-equivalent atomic sites, the computational effort of 16 defect calculations far exceeds that of the computation of the 17 ideal defect-free material in the primitive cell. Thus, explicit 18 DFT defect calculations exist so far only for a small frac-19 tion of the O(100) compounds contained in existing computa-20 tional databases like the Materials Project (MP), 9,10 Open Quan-...

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“…[ 24 ] A study of Mn and Co at BB′ sites of double perovskites (La 2 MnCoO 6, Tb 2 MnCoO 6 ) can be witnessed from the available literature. [ 25,26 ] Several single perovskite oxide materials have been found to enhance the electrochemical analysis wherein Mn is present at the B‐site. An improved sol–gel process was adopted to synthesize Sr‐doped lanthanum manganite perovskite (La 1− x Sr x MnO 3 ) for electrode material, yielding the maximum specific capacitance of 102 Fg −1 at 1 Ag −1 .…”

Section: Introductionmentioning

confidence: 99%

Structural and Energy Storage Properties of Hydrothermally Synthesized Y₂MnCoO₆ Double Perovskite

Devi

Nagpal

Vasishth

et al. 2023

Physica Status Solidi (a)

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Increased energy consumption due to rise in global population and rapidly increasing living standards has resulted in fast depletion of fossil fuel sources. Energy-storage technologies and advanced material engineering both have a significant and promising contribution worldwide to meet the issues of sustainable energy production. [1,2] Energy-storage systems, including batteries as well as supercapacitors, are among the more viable and ecologically favorable green energy solutions. Batteries supply adequate energy quantity although capacitors provide superior-quality power quantity, yet in difference, the power quantity in batteries and capacitors are lesser. Supercapacitors, on account of their distinctive competence, proved to be significant due to the integrated benefits of both. [3,4] They have wide and crucial usages in compact electronics, smart integrated devices, and other high-tech fields due to their specific properties, which consist of great capacity, high level of power density, long-lasting life period, superior charge and discharge capability, negligible maintenance, and economic and environmental safety, thus, they have globally turned into a point of research discussion in the field of energy storage. [5,6] MXene-based nanomaterials for supercapacitors have also attracted a lot of interest due to their high density, metallic conductivity, and hydrophilic nature. [7,8] Double perovskite metal oxides seem to be a kind of perovskite that has a unique structure. The ABO 3 configuration of prevalent perovskite oxide is taken by an alkaline earth/rare earth ion (Ba, Sr, Y, La, etc.) on A site and transition metal ion (Mn, Co, Fe, Cu, etc.) on B site. The characteristics of double perovskites are heavily influenced by the components that occupy these positions. The octahedral core of the adjacent six oxygen atoms is occupied by BB 0 site ions. Nonetheless, in the A 2 BB 0 O 6 composition of double perovskite metal oxides, the BB 0 sites are filled by two transition metals with an atomic ratio of 1:1. An extensive study has recently been undertaken on double perovskite oxide nanomaterials to better comprehend their energy storage, magnetic, and electrical characteristics. [9][10][11] The double perovskite materials were already synthesized through a variety of processes, including the solid-state approach, the sol-gel strategy, high-pressure fabrication, the solvothermal/ hydrothermal approach, etc. Numerous perovskite compounds had already been studied for energy-storage applications so far. [12][13][14] Although double perovskite oxide nanomaterials have shown potential for energy-storage purposes, research concerning them has been minimal. [15][16][17][18][19][20] The energy-storage and magnetic performances of some double perovskites containing yttrium at A positions, such as Y 2 NiMnO 6 , Y 2 CuMnO 6 , and Y 2 CoNiO 6 , have already been investigated. [21][22][23] Because of

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Structural, electronic and magnetic investigations on PLD based La2Ni1-xFexMnO6 disordered thin films

Cited by 6 publications

References 41 publications

Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

Structural and Energy Storage Properties of Hydrothermally Synthesized Y₂MnCoO₆ Double Perovskite

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Structural, electronic and magnetic investigations on PLD based La2Ni1-xFexMnO6 disordered thin films

Cited by 6 publications

References 41 publications

Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

Dual Matrix Influence on Ni(II) Rich Hybrid Catalyst for Electrochemical Methanol Oxidation Reaction

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

Structural and Energy Storage Properties of Hydrothermally Synthesized Y2MnCoO6 Double Perovskite

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Structural and Energy Storage Properties of Hydrothermally Synthesized Y₂MnCoO₆ Double Perovskite