[CP2K-user] [CP2K:19378] Senior Postdoctoral Position in Molecular Modeling and Molecular Dynamics of Graphene-Based Energy Storage Devices

[Luca]

Fields of expertise
Computational Materials ScienceTheoretical & Computational 
ChemistryNanoscience

Job Description
An 18-month Senior postdoctoral position is available at the Theoretical 
and Computational Physical Chemistry Group of CNR-NANO in Pisa, Italy.


The research will primarily focus on ab initio and classical modelling of 
graphene, functionalized graphene, and graphene decorated with metal 
nanoclusters for energy storage applications (hydrogen storage, 
supercapacitors, batteries, etc.).

‍
The topic falls within the Italian PRIN2022 project titled 'Chemical and 
Electrochemical Energy Storage Materials from Organic Wastes: The Treasure 
Hidden in C-Based Materials.' The project's duration is 24 months. In this 
project, we plan to conduct the pyrolysis of various agricultural and 
animal husbandry wastes (AFW and AHW) to produce biochar with a high 
graphene content, representing an affordable way to obtain a wide variety 
of 3D graphene-based/rich nanoporous scaffolds. The materials' synthesis 
and their experimental characterization will be closely related and guided 
by in-silico exploration.


The computational group at CNR-NANO, using well-established simulation 
protocols developed so far, has the role of generating in-silico models of 
these graphene-based materials with the aim of characterizing them, 
rationalizing the mechanisms at the atomistic level of different storage 
processes (e.g., adsorption, hydrogen spillover, etc.), and establishing 
quantitative relationships between the molecular/atomic features of the 
models and experimental data.


A successful candidate must demonstrate excellent skills in computational 
materials/chemistry theory. Expertise in first-principles density 
functional theory simulations and/or in classical molecular modelling and 
dynamics is required.

The project will be carried out in close collaboration with experimental 
groups. The ability to work as part of a diverse team and independently is 
important. Strong written and oral communication skills are essential.

‍Minimum Requirements for the Senior Postdoctoral Position:
-A degree in Chemical and Materials Sciences, Chemistry, Physics, or 
closely related fields.
-A doctoral degree with a minimum duration of three years, accompanied by 
at least two years of documented scientific and professional experience, 
including scientific publications.


Interested applicants are recommended to get in touch as soon as possible 
with Dr. Luca Bellucci (luca.bellucci at nano.cnr.it) to obtain all 
information on the application and selection procedure.

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