Data for: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy

Michael Marek Koza

doi:10.71870/x76p-bp52

Data for: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy

https://doi.org/10.71870/x76p-bp52

This dataset contains input and output files of the DFT package Vienna Ab initio Simulation Package (VASP) used to generate the results of the related article. Several supercells and calculation settings are used with the aim to describe different degrees of electron localization in BaTiO3−2xHx. Specifically, the calculations consist of: cell optimization, density of states and band structure calculations, and nudged-elastic band calculations. The results, as discussed in the article, help to understand the impact of localized electron on hydride-ion conduction mechanism of the material.

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Data are openly accessible

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Chalmers University of Technology
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No

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Creative Commons Attribution 4.0 International (CC BY 4.0)Opens in a new tab

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English

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Data collection - Simulation

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Responsible department/unit:

Chemistry and Chemical Engineering

Funding

Funding agency:

Swedish Research Council
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Award number:

2016-06958

Award title:

Surface/interface dynamics investigated with neutron scattering

Funding information:

Proton dynamics play a key role in biological and chemical systems and in many materials of high interest for science and society; examples are living systems and bio-molecules; other examples are materials for energy applications such as batteries and fuel cells. Quasielastic neutron scattering (QENS) is the tool of choice for the study of atomic-scale dynamics, but QENS is often hindered by the limited neutron flux at present-day neutron sources, implying that experiments are normally restricted to large samples, whereas studies of dynamics on surfaces/interfaces – which are accumulating enormous importance - are a lot more challenging. Our proposal is (i) to build much-needed capacity and capability in studies of surface/interface dynamics using QENS, (ii) to establish the current limitations of QENS to study interfacial phenomena, using as testbed the study of atomic-scale proton dynamics in technologically relevant oxides for energy applications, and (iii) to extend the remit of the technique and to expand the associated user base. This is of extraordinary importance of taking full advantage of the ESS, which will offer a largely improved performance compared to current neutron sources and the study of dynamics on surfaces/interfaces may become routine. The project is intended for the period 2017-01-01 to 2020-12-31 and will be performed as a collaboration between Chalmers and Uppsala University in Sweden and the ISIS Pulsed Neutron and Muon Source in the U.K.

Funding agency:

Swedish Research Council
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Award number:

2021-04807

Award title:

Thermal quenching of luminescence in hybrid organic-inorganic perovskites - Neutron scattering studies of the effect of organic cation dynamics

Funding information:

Hybrid organic-inorganic perovskites (HOIPs) are currently accumulating considerable interest because of their photoelectric and luminescent properties and concomitant promise for use in solar cells and light emitting diodes.One common property, linking the performance of these devices is a high radiative efficiency, but non-radiative losses due to thermal quenching of luminescence, in which the radiative efficiency decreases with increasing temperature, hinder the application of HOIPs in practical devices. Hybrid organic-inorganic perovskites (HOIPs) are currently accumulating considerable interest because of their photoelectric and luminescent properties and concomitant promise for use in solar cells and light emitting diodes. One common property, linking the performance of these devices is a high radiative efficiency, but non-radiative losses due to thermal quenching of luminescence, in which the radiative efficiency decreases with increasing temperature, hinder the application of HOIPs in practical devices. The development of new, better performing materials depends on a better understanding of the underlying mechanisms causing this unwanted behavior. Recent work points toward the importance of organic cation dynamics. However, previous studies in relation to organic cation dynamics is limited to only very few HOIPs, wherefore there is a clear gap of fundamental understanding pertaining to the general behavior of organic cation dynamics in these materials. My proposal is to provide a crucial contribution to this problem by unravelling the nature of organic cation dynamics in a set of prototypical HOIP materials and, especially, how it is linked to thermal quenching of luminescence. The primary tools to this end involve the use of advanced neutron scattering and optical characterization techniques. The project is intended for the period 2022-01-01 - 2025-12-31 and is based on the collaboration between myself, one new doctoral student, and colleagues in Italy and the U.K.

Funding agency:

Swedish Energy Agency
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Award number:

P2019-90169

Award title:

Time-resolved spectroscopy of proton and hydride-ion conducting perovskites

Funding information:

Fuel cells of different types offer different advantages but also bring different disadvantages. The benefits include flexibility for different energy carriers, and that it can enable a completely renewable energy system. Some of the disadvantages are that noble metals are required for catalysis at low temperatures <90 degrees Celsius, but at high temperatures > 800 degrees Celsius, problems with sealing or corrosion occur. This project aims to study proton conductors for fuel cells that should have an estimated working temperature of 200-500 degrees Celcius, which means an intermediate stage between low and high temperatures which could in the long term enable easier implementation of this technology in the automotive sector, among other things. The project is expected to be able to contribute strongly to a flexible and robust, as well as completely renewable, energy system.

Funding agency:

Institut Laue-Langevin (ILL)
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Award number:

ILL-1880.1

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Data for: Unraveling the Electronic Control of Hydride Diffusivity in Oxyhydrides from Model Studies on BaTiO3−xHy

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