M-2131 Phd for Theoretical Investigation of Water
il y a 4 semaines
Description
**Are you passionate about research? So are we Come and join us**:
The Luxembourg Institute of Science and Technology (LIST) is a Research and Technology Organization (RTO) active in the fields of materials, environment and IT. By transforming scientific knowledge into technologies, smart data and tools, LIST empowers citizens in their choices, public authorities in their decisions and businesses in their strategies.
**You‘d like to contribute as a researcher? Join our Materials Research and Technology department**:
Through its research into advanced materials and processes, the “Materials Research and Technology” (MRT) department, with its 200 researchers and engineers, contributes to the emergence of enabling technologies that underpin the innovation processes of local and international industry. MRT’s activities hinge on four thematic pillars: nanomaterials and nanotechnology, scientific instrumentation and process technology, structural composites, and functional polymers.
The department also includes four high-tech platforms, focusing on composites, prototyping, characterization, and testing. These platforms serve both LIST research staff, and other stakeholders in Luxembourg.
**Responsibilities**:
**How will you contribute?**:
Hydrogen-powered fuel cells constitute one of the most promising alternatives to cover society’s energy needs in a green and sustainable way. In particular, the roadmap for the implementation of a “hydrogen economy” in Europe proposes the goal that 24% of the total energy demand be covered by hydrogen in 2050, which constitutes a major scientific, technological, and infrastructural challenge. Indeed, for example, for hydrogen-powered machines (e.g., cars) to be eco-friendly, we need to improve our ability to produce, store and distribute hydrogen in a non-polluting way. As regards hydrogen production, the most obvious possibility is to obtain it from water; indeed, there is a massive worldwide effort focused on improving photo-catalytic water splitting.
In this context, it has been observed in recent years that ferroelectric materials - which present a spontaneous and switchable electric polarization - offer a very promising platform for water splitting. More precisely, it has been observed that the photo-catalyzed breaking of H2O molecules is particularly efficient on the surface of ferroelectric and related compounds. This offers great hope for optimization, as there is a very good fundamental understanding of ferroelectrics and a lot of knowledge about how to modify their functional and dynamical properties. However, despite a growing amount of work in the field, the specific reasons why ferroelectric surfaces perform well for water splitting are not clear yet. Is it because of the natural tendency of a ferroelectric to drag/expel electric charges to screen its spontaneous polarization? Is it because of the bulk photovoltaic effect that is exclusive of polar compounds, which may facilitate a greater availability of photo-generated carriers to aid the chemical reaction? There is a pressing need to address these questions and eventually (or simultaneously) explore the full potential that ferroelectrics may offer as regards catalysis optimization.
Quantum simulation based on efficient schemes like density functional theory has been critical to our current understanding of ferroelectrics, featuring a long list of important predictions that were later confirmed experimentally. These methods also offer a very reliable approach to qualitative and quasi-quantitative studies of chemical reactions on surfaces. Hence, in this project we will use quantum-mechanical simulation to address the above-mentioned questions about water splitting on ferroelectrics. For example, we will study model ferroelectric materials and surfaces - both in idealized conditions and for realistic temperatures and water coverage levels - to identify the main factors affecting the interaction with H2O molecules and their eventual splitting. Once the critical ingredients are identified, we will propose modified ferroelectric compounds that should display an enhanced performance and use simulations to verify our hypotheses. We will be in contact with experimental LIST groups working on ferroelectrics and water splitting to potentially verify our most promising predictions.
Must Have Requirements
You hold a Master’s degree in Condensed Matter Physics, Materials Science, Mathematics or a related discipline.
Additionally, you have:
- Knowledge of condensed matter physics, previous exposure to lattice-dynamical problems being considered as an asset,
- Passion for programing and have experience with python, Fortran and/or C++,
- Great ability to work and thrive in a collaborative environment, alongside with an excellent team mentality.
On top of that, you have a very good command of both spoken and written English.
We offer
**Your LIST benefits**:
An organization with a passion for
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