Surfaces of Intermetallic Catalysts: Surface Diffraction, Surface Science, and Density Functional Theory

Greenhouse gas emissions drive climate change, leading to record-breaking temperatures, extreme weather events, and urgent calls for stronger climate action worldwide. Carbon dioxide is one of the most significant greenhouse gases. The primary objective of this project is to enhance the efficiency, sustainability, and environmental compatibility of CO2 reduction to methanol through the development of advanced catalytic materials chosen among intermetallic compounds.
Intermetallic catalysts stand out for their exceptional stability and diverse atomic and electronic structures. This versatility allows them to perform efficiently under harsh conditions, offering unique catalytic behaviors. Their structural diversity makes them ideal for tailoring high-performance catalysts for a wide range of chemical reactions, with strong potential in both industrial and environmental applications.

Objectives: This PhD thesis seeks to reveal fundamental surface structure-property relationships by bridging state-of-the-art experiments with predictive computational methods. The project will start with the investigation of (Ga,Sn)Pd2 surfaces, using density functional theory, surface diffraction (experiments at SOLEIL). The project will take place at IJL.

he Université de Lorraine is a leading multidisciplinary university in France, renowned for the quality of its research and its strong ties to national and international scientific networks. It brings together numerous laboratories of excellence, including the Jean Lamour Institute (IJL) and LORIA (Lorraine Laboratory for Research in Computer Science and its Applications). The IJL is one of the largest European laboratories in materials science and engineering, covering a broad spectrum of topics ranging from materials physics to their development and characterization. LORIA, for its part, is a leading laboratory in computer science, particularly in the fields of artificial intelligence, algorithms, robotics, and data science. The collaboration between the IJL and LORIA offers a particularly stimulating interdisciplinary research environment at the interface between materials science and advanced computer science, and provides an ideal framework for developing innovative research projects within the context of a doctoral thesis.

As part of this PhD project, the research is embedded in a dynamic and well-structured scientific environment at both the national and international levels. In France, the project is connected to major research networks such as the GDR IA-MAT and the PEPR DIADEM community, which promote interdisciplinary collaborations at the interface between materials science, artificial intelligence, and data science. Internationally, the work also benefits from active collaborations, notably through a joint associated laboratory with the Jožef Stefan Institute in Slovenia and participation in the European ECMetAC network dedicated to metallic alloys. This ecosystem provides the PhD candidate with a rich research environment that encourages collaboration, knowledge exchange, and strong connections with leading experts in materials science.

Strong background in chemistry, physical chemistry, materials science, or condensed matter physics. Experience in surface science, crystallography, Python programming, and/or quantum chemistry will be considered an asset. Excellent communication skills are essential, with the ability to work and exchange ideas effectively both orally and in writing. English speaking is required. The application should include a statement of research interest, a CV and Master's degree transcript