The project will focus on the modeling, by DFT-based approaches, of the structure, electronic structure and photocatalytic activity of metal-oxide and functionalized-metal oxide interfaces in water for H₂ production. Simulations will address the determination of proper structural models (defects, surface reconstruction, multiple interfaces between the photocatalyst and a co-catalyst, etc..), characterization of the energy level alignment at the solid/liquid interface and of the excited states. The study of the photocatalytic mechanisms is also envisaged.

The duration of the scientific project is 20 months, shared across two Institutions:

• 1^st contract: 8 months (May-December 2022) at LPCT in Nancy (France)
• 2^nd contract: 12 months (January-December 2023) at CNR-IOM in Trieste (Italy)

Activities

• Development of structural models (surface slabs and solvated surface slabs)
• Calibration of the computational protocol
• Electronic structure calculations
• Ab initio MD simulations

Required Expertise

- Solid background in theoretical chemistry and/or solid-state physics

- Experience in the calculation of excited states, reaction mechanisms, catalysis, MD.

- Very good knowledge of Linux / Unix based computer systems and programming languages ​​(python, fortran, C++)

- Excellent communication in English

Work Environment

The Laboratory of Theoretical and Chemical Physics (LPCT; UMR CNRS 7019) of the University of Lorraine is an internationally recognized research unit that conducts research in the following five scientific axes:

1) Dynamics and Symmetry;

2) Radiation-Matter Interaction;

3) Liquid State, Interfaces and Solvation;

4) Solid State: Structure and Properties;

5) Biophysics and Biochemistry;

The laboratory currently brings together most of the theoreticians (physicists or chemists) of Lorraine and is located on two different sites: the Institute of Physical Chemistry, and Materials of the Technopôle of Metz and the Faculty of Science and Technology of Nancy.

IOM (Istituto Officina dei Materiali, https://www.iom.cnr.it/) is an interdisciplinary research institute of the Italian National Research Council (CNR) that carries out research in the fields of condensed matter physics, nanoscience, and biophysics. The Theory and Simulation group, hosted by SISSA in Trieste, comprises 10 PIs active in atomic-scale modeling of materials. The group expertise is modelling catalytic materials and processes using density functional theory simulations.

Starting date: 01/05/2022

Interested applicants should send a CV, a motivation letter and the names of two references to Simone Piccinin ([email protected]) and Mariachiara Pastore ([email protected])