.Organisation/Company: IFP Energies nouvelles (IFPEN)Research Field: Chemistry » Computational chemistryResearcher Profile: Recognised Researcher (R2)Positions: Postdoc PositionsCountry: FranceApplication Deadline: 31 Jan 2025 - 20:30 (Europe/Paris)Type of Contract: TemporaryJob Status: Full-timeHours Per Week: 35Offer Starting Date: 1 Oct 2024Is the job funded through the EU Research Framework Programme? Not funded by a EU programmeIs the Job related to staff position within a Research Infrastructure? NoOffer DescriptionTitle: Simulation of opto-electronic properties of materials for CO2 photoreduction.The photocatalytic reduction of CO2 into valuable C1 products such as CO or CH4 is a highly challenging process within the context of energy transition and abatement of greenhouse gas. If one excepts the case of TiO2 supported Pt catalyst, very few materials reach energetic yield encompassing 1% in the CO2 photoreduction reaction. So, the identification of an ever more efficient catalyst remains the bottleneck.Some experimental works reported in the literature and currently conducted by one academic partner of the PowerCO2 project have revealed the potential interest of Bismuth-based oxy-fluorine materials (BiOxFy) for CO2 photoreduction. However, while there is still room for efficiency improvement, many scientific questions related to their properties have been raised. So, in order to help for a better understanding of the photocatalytic behavior of these materials, the research project plans to simulate relevant BiOxFy materials properties by density functional theory (DFT) calculations paying attention to the proper level of theory (exchange-correlation functional, in particular).Firstly, a bibliographic survey on theoretical methods applied to BiOxFy will be undertaken. Then, a systematic DFT analysis will be conducted on BiOxFy bulk materials in order to identify the domain of thermodynamic stability and the corresponding band gaps as a function of chemical compositions. The third step of the project will focus on the simulation of surface properties of the most relevant systems in order to determine conduction and valence bands levels as a function of the surface crystallographic orientations in order to identify which kind of heterojunction schemes can be built. Finally, the simulation of Bi particle or film in interaction with the BiOxFy surfaces will be achieved in order to understand the experimental results which revealed the positive effect of such Bi particles on the photocatalytic activity. For the last two steps, the project will also address the simulation of CO2 adsorption in order to capture one key descriptor of the surface reactive property as a function of the exposed active sites (Bi, O, F).Where to applyE-mail: ****** Field: Chemistry » Computational chemistryEducation Level: PhD or equivalentSkills/Qualifications:The candidate must have a strong background in theoretical chemistry