Carlier-Larregaray Dany

Dany Carlier-Larregaray's web page

Personnel Université de Bordeaux
– Professeure / Groupe 2
Publications – Citation Metrics / ORCID / ResearchGate
– contact : pré / poste 3175 (ligne directe 054000+poste) / 3569 (ligne directe 054000+poste / ENSCBP)

Compétences : Matériaux d’électrode pour batteries Li-ion ou Na-ion/Oxydes ou phosphates de métaux de transition / RMN du solide / Calculs DF

Education and scientific position

March 2015 : Habilitation à Diriger les Recherches (HDR) diploma from Bordeaux University, in physical chemistry of condensed matter.
2005- : Assistant Professor, Université de Bordeaux. Research in the group “Energy : Materials and Batteries (leader : L. Croguennec) at the “ Institut de Chimie de la Matière Condensée” ICMCB-CNRS, Pessac (France).
2003-2004 : Post-Doc, Ecole Polytechnique de Lausanne, Switzer land. Pr Ansermet’s group.
2002 : Post-Doc, Massachusetts Institute of technology, Cambridge, USA. Pr. Ceder’s group.
2001 : PhD in solid state chemistry and material science, Université Bordeaux1. Advisor : C. Delmas and M. Ménétrier (ICMCB) Characterization of O3 LiNi0.30Co0.70O2 and O2-LiCoO2 as positive electrode materials for Li-ion batteries : NMR and first principles calculations.


Research activities

Keywords : Transition metal lamellar oxides and phosphates, Li-ion or Na-ion batteries, Mechanisms, Structure-properties relationship, Solid State NMR, Fermi Contact shifts, DFT calculations.

My scientific activities concern intercalation materials as layered transition metal layered oxides and phosphates able to act as positive electrodes in a Li-ion or Na-ion batteries. The mains goals of my activities are to better understand the structures and the electronic structures of the materials (lithium/sodium sites, ordering, defects …) in relation with their electrochemical and their physical properties and the intercalation/deintercalation mechanisms of the alkaline ions (structural changes, redox mechanisms, diffusion…). These aspects are the key points that should lead to an optimization of the materials performances or to the finding of new materials.

My research activities can be split into two main parts :
i) Positive electrode materials : synthesis, electrochemical properties, mechanisms
ii) NMR study of paramagnetic materials

Solid state Nuclear Magnetic Resonance (NMR) is a powerful tool to investigate the Li nucleus (or other nuclei as 23Na, 59Co, 31P, 1H) local environment in intercalation electrode materials for Li-ion or Na-ion battery application. As most of the materials are paramagnetic, their NMR spectra are consequently dominated by interactions between nuclear and electron spins (hyperfine interactions). Progress in the understanding of these interactions involves the analysis of local geometries and their suitability for electron spin transfers based either on delocalization or polarization-type mechanisms leading to positive or negative Fermi contact shifts, respectively. This effort is greatly supported by calculation strategies. I have been developping the use of DFT calculations (suitable for inorganic periodic materials) for some years with two main aims :
i) assign the different MAS NMR signals in paramagnetic phases
ii) understand the spin transfer mechanisms from the transition metal ions to the different adjacent nuclei.

In the group, strong cooperation with : L. Croguennec, C. Delmas, M. Guignard, M. Ménétrier.

National Collaborations
F. Boucher (IMN, Nantes)
L. Bourgeois (ISM, Talence)
Réseau français sur le stockage électrochimique de l’énergie (RS2E) : C. Masquelier (LRCS, Amiens), M. Deschamps et E. Salager (CEMHTI, Orléans)

International Collaborations
B.J. Hwang (NTUST, Taipei, Taïwan)
M. Ben Amara (Faculté des sciences de l’université de Monastir, Tunisie)
A. Yamada (Tokyo University, Japan)
K. Kang (National Seoul University, South Korea)

Industrial collaborations
Project with the Toyota company : “New layered oxides for Na-ion batteries”, 2013-2015 and 2016-2019.
Project with the Umicore company : “Investigation of structural failure mechanisms of LiCoO2 at high voltage in Li-ion Batteries and material optimization”, 2015-2018.


Scientific production and supervision

62 articles published / 9 proceedings
16 invited talks in national or international conferences / 12 invited seminars
96 oral presentations (author or co-author) / 62 poster presentations

Supervision : 9 PhD students (currently 2), 6 postdoctoral fellows (currently 1), 7 Master students, 5 undergraduate students.


Teaching activities

At Bordeaux University, Science and technology college, chemistry formation unit :

  • Undergraduate students : general chemistry (atomistic, periodic table, chemical bond, reactivity, states of matter) / X-ray diffraction and heterogeneous equilibria / Lecture on « materials and applications » and inorganic chemistry experimental class.
  • Master students : lecture and exercise class on the chemical bond in solids (ionic model, band structure …) and lecture and experimental class on solid state NMR.
  • CpBx (specific class for students who want to enter in an engineering school) : lecture and exercise class on the crystal structures (stacking, interstitials sites, coordination, structure types).
  • Current administrative duties : Coordinator of the chemistry module for the 1st year undergraduate stude nts « general chemistry » ( 850 students, 25 professors involved) since September 2013 / Member of the organization committee of the undergraduate studies in chemistry (Resp : J.B. Verlhac), since September 2013 / Coordinator of the module « materials and applications » for the 3rd year undergraduate students, lectures and organization of oral presentations since September 2012.


Some Relevant publications (total : 62) , * = corresponding author

Understanding defects in battery materials through combined DFT/NMR studies : application to LiVPO4F. T. Bamine, F. Boucher, R. J. Messinger, E. Salager, M. Deschamps, C. Masquelier, L. Croguennec, M. Ménétrier, and D. Carlier*, J. Phys. Chem. C, 2017, 121 (6), 3219–3227.

P2-NaxMn1/2Fe1/2O2 phase used as positive electrode in Na-batteries : structural changes induced by the electrochemical (de)intercalation process. Benoit Mortemard de Boisse, Dany Carlier*, Marie Guignard, Lydie Bourgeois and Claude Delmas, Inorg. Chem, 2014, 53 (20), pp 11197–11205.

A DFT-based analysis of the NMR Fermi contact shifts in tavorite-like LiMPO4.OH and MPO4.H2O (M = Fe, Mn, V). A. Castets, D. Carlier*, Y. Zhang, F. Boucher and M. Ménétrier, J. Phys. Chem. C, 2012, 116, 18002-18014.

Multinuclear NMR and DFT calculations on the LiFePO4.OH and FePO4.H2O homeotypic phases. A. Castets, D. Carlier*, Y. Zhang, F. Boucher, N. Marx, L. Croguennec, M. Ménétrier, J. Phys. Chem. C, 2011, 115, 16234-16241.

The electrochemical route : from the phase diagram to the P2-NaxCoO2 material synthesis. R. Berthelot, D. Carlier* and C. Delmas, Nature Materials, 2011, 10, 74-80.

The NaMnFe2(PO4)3 alluaudite phase : synthesis, structure and electrochemical properties as positive electrode in lithium and sodium batteries. Khiem Trad, Dany Carlier*, Laurence Croguennec, Alain Wattiaux, Mongi Ben Amara, Claude Delmas, Chem. Mater., 2010, 22 (19), 5554–5562.


PES and PEDR (scientific excellency award), 2011-2015 and 2015-2019.
Starting Grant from the DuPont Company in 2005.
Lavoisier Fellowship from the French ministry of foreign affairs in 2002.