Position available

Please note that applications can be submitted ONLY via the procedure described below. Applications sent by email or missing any requirements CANNOT be accepted and will be discarded. I have NO control over such procedure and there is NOTHING I can do about it, other than cursing bureaucracy.

See www.uniud.it/it/albo-ufficiale, number 441 (date 16/04/2024) for the official application instructions; or directly at

• If you do not have an account on pica.cineca.it, you need to open one. On the homepage of pica.cineca.it, click on "login", then "Nuova registrazione". This will bring to a page "Registrazione". Select "English", fill the mandatory fields (provide an Italian tax code, "codice fiscale", only if you have one). You will receive an email for the activation of your account.
• Once you are signed on pica.cineca.it, locate the call by specifying  "biomimetic" in the search field or directly go to  https://pica.cineca.it/uniud/24a015/. Click on the call, then "Gestisci le domande/manage your applications", then "New submission"
• You need to go through the 6 items in "Indice/Index":

1. "Trattamento dati personali e Dichiarazione di responsabilità / Information notice on personal data treatment": Check all fields.
2.  "Dati anagrafici e recapiti / Personal Data and Address": Most of this part is pre-compiled (gray fields) with the data you provided when you opened your account; to change it, click on the topmost rightmost icon, select "user profile", make your changes. Provide required missing data (white fields). "In possesso di cittadinanza": citizenship. "Lingua italiana": declaration of knowledge of the Italian language (it is actually not required, but you have to declare it anyway). "Residenza": where you officially live. Country, Town, Address, ZIP code. "Domicilio": were you really live, if different from above. Contact information: phone, e-mail and a Skype / MS Teams / whatever adddress for the remote interview
3. "Requisiti di partecipazione al bando / Qualification needed": Fill the first set of fields with your degree (M.Sci.) data, check the second box, "not declared equivalent", unless you have a degree that was officially declared equivalent to Italian Laurea. Fill the second set of fields ("Dottorato") with your Ph.D. data, ignore "Specializzazione medica".
4. "Elenco dei prodotti della ricerca/ List of Research Products": The most important document here is your CV, that should contain all the information you deem relevant for this evaluation procedure (academic achievements, publications, etc.). You may provide other documents as well, like your publications,  PhD thesis, etc..
5.  "Dichiarazioni e disabilità / Declarations & disability". Check boxes 1,2,3; check box 5 unless if you have already been in Italy with another "assegno di ricerca" position. "Conoscenza lingua inglese SCRITTA" = Written English level, "Conoscenza lingua inglese Orale"   = Spoken  English level. Finally, check first box under "Condanne penali/criminal sentences", unless you are a criminal.
6.   "Allegati / Attachments": Most important, a copy of your passport or valid ID.

• In the "Cruscotto/dashbord" you may review your saved application, verify it, find that 1001 things are missing, add all of them and verify again, then finally "sign", that is: print a copy of the application; sign the printed copy in the last page; scan it into a single pdf file; upload the file and submit it.

The goal of this project is to achieve a deep understanding of the properties of new bi-functional 2D biomimetic catalyzers for rechargeable metal-air (e.g., Zn-air) batteries. Such batteries require effective catalyzers at the air electrode for both the oxygen evolution reaction (during charge) and for the oxygen reduction reaction (during discharge). This is typically achieved using catalyzer that are bi-phasic, that is, composed of two different materials, each one suitable for one reaction. An alternative and more appealing perspective is to use bi-functional catalyzers, composed of a single phase, containing two different transition-metal atoms acting as active sites. The challenge is to fabricate and tune these materials to achieve optimal catalyzing activity towards both reactions. Promising systems are composed of flat organic molecules, such as porphyrins or phtalocyanines, with a transition-metal atom at the center of the ring, self-assembled on a 2D substrate into a metal-organic framework, bound by other transition-metal atoms.

This project, conducted in the framework of PRIN 2022 2DOrNotToBe, will focus on the theoretical modellization of the most likely  bi-functional catalyzer candidates: M1TPyP-M2 (TetraPyridylPorphyrins, with M1,M2 = Co, Ni, Mn ...) on graphene layers, grown on an Iridium substrate. This project will be performed in close collaboration with the experimental UniTs (Trieste University) unit, led by Prof. Erik Vesselli, that provides fabrication and spectroscopic data for these new materials. Collaboration is also envisaged with theoreticians in UniTs, led by Prof. Maria Peressi, who have already investigates similar materials.

The specific work consists in the numerical simulations of the mentioned materials, using first-principle techniques (density functional theory, DFT, and beyond), as a first step. The further steps will deal with the study of the interactions of the catalyzing active sites with small molecules (mainly oxygen but also water) and the tayloring of the catalytic properties via chemical changes, doping, the surface trans effect, etc.. The analysis and rationalization of the results will be performed. Some experience with DFT calculations on high-performance computers, preferably with the Quantum ESPRESSO suite, is required.

The simulation protocol: level of theory, size of the cell, computational requirements, etc., will be first established, building upon previous experience in the UniTs group. Hubbard-corrected functionals (DFT+U) are expected to yield an acceptable quality of simulations.  The expected results include i) the detailed geometric and electronic characterization of the materials, ii) the characterization of the effects of doping, achievable through the surface trans-effect, iii) the understanding of the adsorption and activation mechanism of small molecules (oxygen, water) on the single-atom reaction centres, iv) the comparison of the theoretical results with experimental ones and the understanding and resolution of discrepancies.

References:

Single Metal Atom Catalysts and ORR: H‑Bonding, Solvation, and the Elusive Hydroperoxyl Intermediate, F. Armillotta et al.,  ACS Catal. 2022, 12, 7950−7959

Spectroscopic fingerprints of iron-coordinated cobalt and iron porphyrin layers on graphene, F. Armillotta et al., Cell Reports Physical Science 4, 101378, May 17, 2023