INSTITUT FRANÇAIS DU PÉTROLE
Direction des Ressources humaines
Date : 1er septembre 2008
POST DOCTORATE POSITION DESCRIPTION
Technical Area: Structural characterisation_________________________________________
Supervisor: Christelle LEGENS, Bernadette REBOURS (R053OS) ______________________
CONTEXT
Location: IFP-Lyon _________________________________________________________________
Division/Department: Physics and Analysis ________________________________________
Start point: ASAP ____________________________________________________________
MAIN ROLE
Metal organic frameworks (MOF) are hybrid organic-inorganic innovating materials which flexible and
opened structure could prove to be of uppermost interest in catalytic and separative adsorption fields. An
exploratory project aimed at synthesis and evaluation of these new materials for both applications had
begun in 2007.
Synthesis work of such flexible structures requires a highly relevant characterisation support, with
adaptation of already available analysis methods and implementation of new techniques.
The result of a synthesis can either correspond to a fully determined structure, which data are already
published, or an unknown phase. A dedicated database of most recent published structure data would be
a first help to the XRPD (X-Ray Powder Diffraction) characterisation of the materials. Most interesting
are totally new phases, which structure will have to be determined, either from X-ray powder data,
electronic diffraction data, or monocrystal data if it is technically possible to obtain a properly sized
crystal. IFP's XRD laboratory has got no experience in structural resolution and would like to acquire a
level of know how at least sufficient to establish efficient collaboration with skilled academic
laboratories.
Some widely used material characterisation techniques such as specific surface area measurements,
porosity, molecular probe adsorption, etc. are difficult to apply to the MOF's, as they require a pretreatment which, if not adapted, can be detrimental to the structure.
Other characterisation methods can be easily enough applied to the MOF's (NMR, IR, ...) but their data
interpretation is not yet fully documented in the literature.
Potentialities of MOF's porosity, if cleared from solvents, could be dramatically increased by
functionalisation (addition of specific chemical functions). Characterisation of organic grafting on a
porous inorganic material is not always an easy task. When the framework of the porous material is
mostly organic itself, it is even more challenging.
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The characterisation techniques must therefore be adapted to the fast evolution of these new materials. It
is the aim of this post doctoral fellowship, and the applicant, in close contact with the synthesis and
characterisation teams, will have to develop a MOF's specific characterisation methodology, to gather
and organize bibliographic data (structural data, spectroscopic fingerprints ...) and transfer the acquired
experience as a directly usable basis of skills.
Expected deliverables from this work will be:
. A bibliographic summary, comprising:
. Database of published MOF's structures.
. Database of XRD powder diagrams calculated from the structure data.
. Database of published spectroscopic data.
. A structural characterisation methodology:
. X-ray diffraction and electronic diffraction.
. Structural resolution (from powder data or monocrystal data) and refinement .
. An evaluation of other structural and textural characterisation techniques such as specific surface
area, porosity, NMR, IR spectroscopy, etc.).
. A transfer of know how towards the analysis laboratories, especially in the structural resolution
techniques domain.
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PROFILE
Knowledge and skills required :
Knowledge and practice of crystallography / crystallochemistry and structural resolution on
powder data
Ability for team working and pedagogy, as an important expected contribution is a transfer of
skills towards IFP laboratories.
Special conditions :
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