Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Esposito, Vincenzo; Castelli, Ivano E.

doi:10.1002/admi.201902090

Cited by 28 publications

(29 citation statements)

References 309 publications

(323 reference statements)

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“…The heat of formation is calculated as the difference between the DFT total energy of the candidate material and the energy of the convex hull at that particular composition. To include metastability [ 32 ], we consider a material thermodynamically stable when its heat of formation is up to 0.1 eV/atom. Furthermore, calculations of the mechanical and dynamic stability could be useful to confirm whether the candidate material could be synthesized or not.…”

Section: Autonomous Workflow and Computational Methodsmentioning

confidence: 99%

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

2022

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The use of ferroelectric materials for light-harvesting applications is a possible solution for increasing the efficiency of solar cells and photoelectrocatalytic devices. In this work, we establish a fully autonomous computational workflow to identify light-harvesting materials for water splitting devices based on properties such as stability, size of the band gap, position of the band edges, and ferroelectricity. We have applied this workflow to investigate the Ruddlesden-Popper perovskite class and have identified four new compositions, which show a theoretical efficiency above 5%.

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Section: Autonomous Workflow and Computational Methodsmentioning

confidence: 99%

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

2022

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“…They tested the cell at 800 °C in SOEC mode, and even after a test of 1000 h, no isolated nickel particles were observed. The strong adhesion of CGO (GDC) nanoparticles on the nickel surface and the heterogeneous mass diffusion mechanisms in nanocomposites may impede surface diffusion [ 62 , 63 ]. Although infiltrated electrodes show significant advantages over traditional electrodes, the coarsening and aggregation of the nano-nickel often appear, caused by the high diffusive activity of the nanoparticles [ 23 , 52 ].…”

Section: Degradation Mechanism and Countermeasuresmentioning

confidence: 99%

Degradation Mechanisms of Metal-Supported Solid Oxide Cells and Countermeasures: A Review

et al. 2021

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Metal-supported oxide cells (MSCs) are considered as the third-generation solid oxide cells (SOCs) succeeding electrolyte-supported (first generation) and anode-supported (second generation) cells, which have gained much attention and progress in the past decade. The use of metal supports and advanced technical methods (such as infiltrated electrodes) has vastly improved cell performance, especially with its rapid startup ability and power density, showing a significant decrease in raw materials cost. However, new degradation mechanisms appeared, limiting the further improvement of the performance and lifetime. This review encapsulates the degradation mechanisms and countermeasures in the field of MSCs, reviewing the challenges and recommendations for future development.

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“…To compare the energy of the tube to its most stable 3D bulk structures, we also calculate the convex hull energy of the tube E CH at its optimal radius (E CH−min ). Except for Fe, all studied nanotubes show good stability against the decomposition into competing bulk structures (taken from the Materials Project database [27]) for at least one of the calculated combinations (here we define a combination stable when the energy of the candidate compound is within 0.2 eV/atom above the convex hull to account for a possible metastability [28,29,30]). This is in good agreement with published studies on the stability of 2D Janus monolayers.…”

Section: O T E O S E O S S T E S E T E S S E C L I B R I C L B Rmentioning

confidence: 99%

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

Bölle,

Mikkelsen,

Thygesen

et al. 2020

Preprint

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One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 A, which we hypothesize can display unique properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.

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Metastability at Defective Metal Oxide Interfaces and Nanoconfined Structures

Cited by 28 publications

References 309 publications

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Autonomous Design of Photoferroic Ruddlesden-Popper Perovskites for Water Splitting Devices

Degradation Mechanisms of Metal-Supported Solid Oxide Cells and Countermeasures: A Review

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

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