Multi-scale modeling of reduced graphene oxide for hydrogen cycle

The advantage of using hydrogen as energy carrier can only be obtained under two conditions: (i) its production is part of a cycle using renewable primary sources, and (ii) no greenhouse gas emissions are involved in the various stages of storage, transport and use. To this aim, the LESGO project is aimed at engineering an integrated system for extracting hydrogen by solar-powered electrochemical water splitting and solid state storage into (reduced) graphene oxyde, until its use in fuel cells. rGO is re-generated after hydrogen release, with no green house emission, ideally realizing an entirely green cycle involving water, hydrogen oxygen and rGO, in which solar energy is neatly transformed in motive power.

The multi-scale modeling group @NANO is dedicated to the in silico optimization of the rGO composition and structure as a material for H-storage. The hydrogen binding energy and chemisorption/realease barriers and are strongly dependent on the concentration and distribution of oxygen groups on the rGO surface, giving the possibility of tailoring the material for the different phases of the cycle. We address the problem by means of multi-scale simulations involving ab initio calculations, atomistic reactive molecular dynamics and advanced sampling techniques combined by means of machine learning algorithms, and in close collaboration with the experimental groups in the LESGO consortium.

PeopleLuca Bellucci*, Francesco Delfino, Tamiru Teshome Mamo, ValentinaTozzini
KeywordsMultiscale Simulations; reduced graphene oxide, electrochemical water splitting, hydrogen storage
Methods, techniquesAtomistic molecular dynamics with reactive force fields, Density Functional theory, advanced sampling techniques
Granted projects2020–2023 (FET–ProAct EU grant n. 952068) Light to Store chemical Energy in reduced
Graphene Oxide for electricity generation
2021 ISCRA-C (21.6 kh on MARCONI100 Tier0 HPC resource@CINECA) Light to Store chemical Energy in reduced Graphene Oxide for electricity generation
CollaborartionsICFO (Barcelona), Graphenea, IREC (ES), Univ Duisburg-Essen, Centro ricerche Fiat, Hysystech (IT), Aalto (Fin), GenCell (Il)
L Ciammaruchi, L Bellucci, GC Castillo, GMD Sánchez, Q Liu, V Tozzini, J Martorel Water splitting for hydrogen chemisorbed in graphene oxide dynamically evolves into a graphane lattice Carbon 2019
*Contact person: