Postdoctoral Position in deep machine learning with first principles calculations & experiments data for batteries materials design

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Postdoctoral Position in deep machine learning with first principles calculations & experiments data for batteries materials design

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Job description

USP-CEU welcomes early stage postdoctoral researchers with an excellent track record, to apply to the European Commission Marie Sklodowska-Curie (MSCA-24) or any other R2 reseach calls, such as: (Spanish Plan for Scientific and Technical Research and Innovation) or (Madrid Regional Goverment).Selected candidates will be provided with special assistance for proposal writing and development. Our University has been beneficiary of 7 MSCA PF since 2017, including one MSCA-PF with an evaluation of 100/100 in 2021.Brief description of Research Group:The host group is the of USP-CEU, which has been working on intercalation materials for lithium-ion batteries since 1995 and more recently on sodium-ion batteries. The group has a very complete laboratory to carry out research tasks that cover the whole process, from the synthesis of active materials to the prototyping of pouch cells up to 2 Ah.We leverage extensive collaborations with national and international research groups on various integrated projects. These partnerships allow us to significantly expand the range of characterization techniques available to us. This comprehensive approach ensures we acquire the necessary data to fully understand the structural properties of target materials and their relationship to electrochemical behaviour. Key achievements include:

• Synthesis and characterization of novel intercalation materials for li-ion batteries: We explored a new class of fluorides with cryolite structure (Li3MF6, M = Fe, V).
• Discovery and characterization of VO2F as a high-capacity electrode material for lithium batteries. This previously unknown compound holds significant promise.
• Two decades of expertise in titanates: Our group is a leading force in ramsdellite-based electrode research (TiO2, Li2Ti3O7; LiTiVO4, Na2Ti6O13, Li2Ti6O13).

Recently our group yielded two patents on vanadium oxide-based electrodes, one of them transferred to a company.We are actively seeking new electrode materials for magnesium and zinc batteries. The goal is to significantly improve their performance and pave the way for the commercialization of Mg-ion and Zn-metal batteries. In a recent collaborative effort with the University of Bialystok, we’ve begun utilizing computational tools to assess the potential of various inorganic materials as electrodes for lithium, sodium, and magnesium batteries.Relevant publications:

• Kuhn, A.; Pérez-Flores, J. C.; Prado-Gonjal, J.; Morán, E.; Hoelzel, M.; Díez-Gómez, V.; Sobrados, I.; Sanz, J.; García-Alvarado, F., Lithium Intercalation Mechanism and Critical Role of Structural Water in Layered H2V3O8 High-Capacity Cathode Material for Lithium-Ion Batteries. Chemistry of Materials 2022,34 (2), 694-705.
• Duarte-Cárdenas, A.; Díaz-Carrasco, P.; Kuhn, A.; Basa, A.; García-Alvarado, F., Deepening into the charge storage mechanisms and electrochemical performance of TiO2 hollandite for sodium-ion batteries. Electrochimica Acta 2022,427, 140872.
• Córdoba, R.; Goclon, J.; Sarapulova, A.; Fu, Q.; Maibach, J.; Dsoke, S.; Fauth, F.; Kuhn, A.; García-Alvarado, F., From high-pressure β-V2O5 to κ-NaxV2O5 (x = 0.4 − 0.55): A structural, chemical, and kinetic insight into a sodiated phase with a large interlayer space. Applied Research 2022,n/a, e202200052.
• Kuhn, A.; Plews, M. R.; Pérez-Flores, J. C.; Fauth, F.; Hoelzel, M.; Cabana, J.; García-Alvarado, F., Redox Chemistry and Reversible Structural Changes in Rhombohedral VO2F Cathode during Li Intercalation. Inorganic Chemistry 2020,59 (14), 10048-10058.
• Córdoba, R.; Goclon, J.; Kuhn, A.; García-Alvarado, F., Theoretical Description, Synthesis, and Structural Characterization of β-Na0.33V2O5 and Its Fluorinated Derivative β-Na0.33V2O4.67F0.33: Influence of Oxygen Substitution by Fluorine on the Electrochemical Properties. Inorganic Chemistry 2020,59 (22), 16361-16374.

Research Project Description:Project supervisor will be .Dr Martinez-Gonzalez is leading research in developing novel materials for high-performance batteries. This directly addresses the EU’s goal of zero-emission vehicles by 2035 in Europe. Efficient batteries are also key to integrating renewable energy sources into smart grids for later use. Rechargeable metal-ion batteries are a promising solution, but challenges remain. These include limited energy density, narrow potential windows, electrolyte corrosion, and safety concerns that hinder commercialization.Our approach utilizes concepts from quantum mechanics, spectroscopy, electrochemistry, and material science to design next-generation metal-ion batteries. We seek a candidate interested in combining computational, bibliographic, and experimental data to build powerful machine learning algorithms. This will deepen our understanding at the molecular level, encompassing all parameters and conditions that influence the quantitative structure-activity relationship (QSAR) of potential electrode materials. Unlocking this QSAR is crucial for the development of new lithium post-ion battery electrodes.Application Requirements:An expression of interest shall be sent to (Attn.: Martinez-Gonzalez, Jose Angel). Although not an eligibility criterion, a good track record is recommended. Your file should contain the following elements:– A short CV (Max. 2 pages)– A one-page research proposal– A short statement explaining why CEU would be the best host institution for your research.– Two letters of reference.For MSCA-PF 24 call, at the deadline for the submission of proposals (11/09/2024) candidates must not have resided or carried out their main activities in Spain or more than 12 months in the 3 years immediately prior to the abovementioned deadline.Those files received before 21st of July will be considered for MSCA-PF 2024 call. Applications received after this date, will be considered for other postdoctoral calls or future applications after discussion with the candidate.Share this page

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Location

Boadilla del Monte, Madrid

Job date

Fri, 07 Jun 2024 05:31:16 GMT

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