2 PhD positions on: « Bimetallic catalyst knowledge-based development for energy applications » at Italian CNR

Location: National Research Council (CNR), Pisa (Tuscany), Italy

Time frame: Start around October 1^st 2019 – 3 year term, PhD curriculum

Deadline for applications: July 1^st 2019

2 PhD positions are available funded by a EU ITN project: "Bimetallic catalyst knowledge-based development for energy applications" (acronym: BIKE) within the call: H2020-MSCA-ITN-2018. The positions will be held at CNR in Pisa, Italy (supervisor: Dr. Alessandro Fortunelli) – theory work will be conducted in close collaboration with DTU, Denmark (Profs. Tejs Vegge and Heine A. Hansen) and with experimental partners. The topic is the computational predictive modeling and design of bimetallic catalysts for energy management, in particular for blue and green hydrogen production processes. Other beneficiaries of the ITN are academia and research centers: Italian CNR, Technical University of Catalonia (Spain), CSIC (Spain), BAS (Bulgaria), Durham University, UK), KIT (Germany), NTU (Norway), and two companies: Johnson Matthey (UK) and ICI CALDAIE SPA (Italy). 

• Scientific context

The MSCA-ITN-ETN (European Training Network) project BIKE1 is a network for training of 14 early stage researchers (ESRs), who will develop and apply, by an innovative “holistic” approach, the next generation of bimetallic catalysts for hydrogen production via a synergy among predictive modelling, advanced characterization, knowledge-based design and novel preparation of catalysts, and explorative testing. The goal of the 2 theory ESRs at CNR and DTU is to learn, develop and apply hierarchical multi-scale simulation protocols for accurate modeling of heterogeneous nano-catalysis under realistic operating conditions of temperature and coverage, so as to provide information, insight and design of bimetallic catalysts for aqueous phase reforming, and water electrolysis.

• Related Publications :
• An, Y. Shen, A. Fortunelli, W. A. Goddard, QM-Mechanism-Based Hierarchical High-Throughput in Silico Screening Catalyst Design for Ammonia Synthesis. J. Am. Chem. Soc. (2018) 140, 17702–17710, DOI: 10.1021/jacs.8b10499
• Fortunelli, W. A. Goddard, L. Sementa, G. Barcaro, Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties. Nanoscale (2015) 7, 4514-4521, DOI: 10.1039/C4NR07277D.

We are looking for 2 motivated graduate students/early-stage researchers, with interest and knowledge in predictive modeling of catalysis. Expertise in density-functional theory (DFT) for structure and electronic band structure prediction and reactive simulations is a pre-requisite. Euraxess ads: https://euraxess.ec.europa.eu/jobs/413040, https://euraxess.ec.europa.eu/jobs/413038, while official CNR calls can be found at: https://bandi.urp.cnr.it/assegni/faces/pubblica/CercaAssegniPubblica.jsp, where you search for "Provincia" = PI and click on "Pubb. Decrescente" to find: Codice Bando ICCOM-172-2019-PI-Prot 0038765, Codice Bando ICCOM-173-2019-PI-Prot 0038766 (see attached file). Queries may be sent via email to:

Scientific supervisor:            Alessandro Fortunelli, CNR, Pisa, Italy2

Contacts:      Alessandro Fortunelli, e-mail : [email protected]

• https://cordis.europa.eu/project/rcn/218448/en
• http://www.researchgate.net/profile/Alessandro_Fortunelli/, http://www.pi.iccom.cnr.it/ThC2-Lab