Chemical reactivity of graphene oxide (GO) in condensed phase by first-principles methods

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Post-Doctoral Project 2018

Starting flexible ideally before 2019



Chemical reactivity of graphene oxide (GO) in condensed phase by first-principles methods



Graphene oxide (GO) is an attractive nanomaterial because it possesses some properties of 2D materials at low scalability costs. GO indeed consists of a single-layer of graphite oxide and it is usually produced by oxidation of graphite using strong acids. GO can be transformed to graphene (also called reduced graphene oxide rGO) via thermal or chemical reduction. In this context, GO is a useful platform for the design of graphene-based hybrid materials. The precise atomic structure of GO remains uncertain to date but atomistic models have been proposed with hydroxyl and epoxy groups, statistically distributed in the graphene sheet. However the detailed chemistry of GO is a challenge (S. Eigler and A. Hirsch Angew. Chem. Int. Ed. 2014, 53, 7720 –7738) and is still largely unexplored in condensed phases and aqueous solutions.


The objective of the project is to investigate the chemical reactivity of GO layer dipped into different condensed phases encountered in nanofluidic experiments, using state-of-the-art Density Functional Theory tools.


In the first step several models of GO with various reduction levels will be considered for the DFT-based static exploration of the electronic interaction with single molecules and ions in implicit solvent. The aim is to design the best « reactive » model of GO, which will be investigated in a second step by Ab Initio Molecular Dynamics in different condensed phases with increasing complexity: plain water, alkaline water and salty water.


The simulations will be fed with dedicated nanofluidic experiments performed in the Micromegas group led by L. Bocquet, in the ENS Physics department, partner of the FET collaborative network. The project will also involve the local collaboration with F.-X. Coudert, a MD specialist of complex materials, at Chimie Paris Tech, a nearby college of PSL University.


Candidates should have a background in quantum chemistry methods for extended systems like materials and/or interfaces. Please send your CV including full list of publications and the name of two referees you have worked with to the email contact below.


The position is funded by the European FET network called NANOFLOW and the funding is 12 months with possible extensions to 18 months. The post-doctoral researcher will be employed by CNRS and work at the Ecole Normale Supérieure in the center of Paris, within the theory group of the Chemistry department. The position is for 12 months, and the monthly net salary is 1800– 2100 € (depending on experience). Starting date is flexible in 2018, better before 2019.



Hosting Team : Pole Physicochimie théorique , laboratoire PASTEUR UMR7182,

Ecole Normale Supérieure, 24 rue Lhomond,75005 PARIS

Direct Supervisor : Marie-Laure Bocquet

Position : DR CNRS

Tél / Tel : 0144322447

E-mail :



UMR 8640
Physico-chimie Théorique