Dear all,
FYI.
Best regards,
Iwan H. Sahputra
Iwan H. Sahputra
Phd position, Pau France : Multi-scale modelling of thermodynamic properties and migration of chemical species at interfaces : application to Lithium-ions batteries
PhD studentship :
Multi-scale modelling of thermodynamic properties and migration of chemical species at interfaces : application to Lithium-ions batteries
Contact : Germain Vallverdu germain.vallverdu@univ-pau.fr, Baraille Isabell isabelle.baraille@univ-pau.fr
Quick answer required : deadline may 5.
Abstract :
This project deals with the study of surfaces and interfaces of chemical systems at the nanometer scale. A large amount of chemical or physical processes take place at the surface of materials and are still difficult to investigate. Reliable and accurate data at the structural or chemical level are scarce because they are often obtained with difficulty from experimental techniques. The low thickness of surfaces and interfaces, their possible reactivity and difficulty of access from bulk or surface techniques explain why only a few experimental reports are found in the literature regarding interfaces. In that scope, theoretical approaches are interesting tools for the study of these systems.
A technological challenge for which surface and interface phenomena are key factors is the electrochemical storage of energy through Lithium-ions batteries. Nowadays, these systems are widely used in mobile devices (smartphones, GPS...) and are among the best answers to the intermittent character of renewable energies. Safety and aging issues related to the degradation of the electrode material in contact with the electrolyte are the drawbacks of such systems. These phenomena are mainly due to parasite chemical reactions taking place at the interface between the electrode and the electrolyte. Thus, one of the main hurdles towards the improvement of lithium-ions batteries is the control of surface and interface phenomena.
The main goals of this project are to identify the chemical nature of phases at the electrode/electrolyte interface and to better understand the chemical and migration processes which occur at this interface by means of several computational chemistry approaches. The applicant will develop new theoretical approaches in order to investigate surfaces of active materials and solid/solid interfaces and will apply them to electrode material with or without the presence of a solid electrolyte. Among interesting properties, he or she will focus on the calculation of thermodynamics, spectroscopic (vibrational or photoelectronic) and ion migrations observable related to relevant macroscopic quantities. He or she will have to be able to combine several theoretical methods and software : molecular dynamic (DL-POLY), molecular systems (Gaussian), periodic systems (VASP) and some home-made codes (potential energy surface exploration GSAM).
Skill requirements :
Applicants must have a strong background in chemical physics and theoretical chemistry. A previous internship in computational approaches is required. An experience on solid states and condensed matter specificity will be appreciated.
Working environment :
The student will join the "Équipe de Chimie-Physique" team (ECP) of IPREM. ECP is one of the founders of the Research Network on Electrochemical Energy Storage which is a French research and technology transfer network devoted to energy storage devices. The network groups 17 national laboratories, 14 industrial partners and 3 government-funded organizations around a collaborative and ambitious vision. In this network, the ECP team provides its well known skills in theoretical chemistry and chemical physics in various studies coupling experimental and theoretical approaches which aim to investigate complex chemical systems. More precisely, the studies of the chemical properties and reactivity of surfaces and interfaces are one of the strength of our team. These research activities are supported by a rich surface science platform (photo-electron and Auger spectroscopy, scanning probe microscopy) and HPC resources available in the team and from national network.
Moreover, the student will be involve in a highly dynamic doctoral school which provides high-level scientific supervision and support as well as a preparation for getting into the workplace. Throughout the Ph.D, the doctoral school seeks to help each student to build on a career plan by means of a wide range of courses favoring interdisciplinarity, business company relationship and international links, in particular at French-Spanish cross-border level.
Pau is a town of the south-west of France, known for its conviviality and natural environment, at one hour to the sea side (Biarritz, Saint-Jean-de-Luz) and to the Pyrénées mountains for winter sports.
References :
- Unusual surface oxygen atoms from LiCoO2 identified by XPS analyses and theoretical calculations, L. Dahéron, H. Martinez, R. Dedryvère, I.Baraille, M.Ménétrier, C. Delmas, D. Gonbeau, Journal of Physical Chemistry C, 113, 5843–5852 (2009)
- First principles calculations of solid-solid interfaces: an application to conversion materials for lithium-ion batteries , L. Martin, G. Vallverdu, H. Martinez, F. Le Cras, I. Baraille, Journal of Materials Chemistry , 22 , 22063-22071 (2012).
- New Investigations on the Surface Reactivity of Layered Lithium Oxides, N. Andreu, I. Baraille, H. Martinez, D. Dedryvère, M. Loudet, D. Gonbeau, J. Phys. Chem. C, 116 20332-20341, (2012).
- First-principle calculation of core level binding energies of LixPOyNz solid electrolyte, E. Guille, G. Vallverdu, I. Baraille, Journal of Chemical Physics, 141, 244703 (2014)
- On the possible existence of a monovalent coordinence for nitrogen atoms in LiPONsolid electrolyte : modelling of XPS and Raman spectra, E. Guille, G. Valverdu, Y. Tison, D. Bégué, I. Baraille, J. Phys. Chem. C (submitted)
Abstract :
This project deals with the study of surfaces and interfaces of chemical systems at the nanometer scale. A large amount of chemical or physical processes take place at the surface of materials and are still difficult to investigate. Reliable and accurate data at the structural or chemical level are scarce because they are often obtained with difficulty from experimental techniques. The low thickness of surfaces and interfaces, their possible reactivity and difficulty of access from bulk or surface techniques explain why only a few experimental reports are found in the literature regarding interfaces. In that scope, theoretical approaches are interesting tools for the study of these systems.
A technological challenge for which surface and interface phenomena are key factors is the electrochemical storage of energy through Lithium-ions batteries. Nowadays, these systems are widely used in mobile devices (smartphones, GPS...) and are among the best answers to the intermittent character of renewable energies. Safety and aging issues related to the degradation of the electrode material in contact with the electrolyte are the drawbacks of such systems. These phenomena are mainly due to parasite chemical reactions taking place at the interface between the electrode and the electrolyte. Thus, one of the main hurdles towards the improvement of lithium-ions batteries is the control of surface and interface phenomena.
The main goals of this project are to identify the chemical nature of phases at the electrode/electrolyte interface and to better understand the chemical and migration processes which occur at this interface by means of several computational chemistry approaches. The applicant will develop new theoretical approaches in order to investigate surfaces of active materials and solid/solid interfaces and will apply them to electrode material with or without the presence of a solid electrolyte. Among interesting properties, he or she will focus on the calculation of thermodynamics, spectroscopic (vibrational or photoelectronic) and ion migrations observable related to relevant macroscopic quantities. He or she will have to be able to combine several theoretical methods and software : molecular dynamic (DL-POLY), molecular systems (Gaussian), periodic systems (VASP) and some home-made codes (potential energy surface exploration GSAM).
Skill requirements :
Applicants must have a strong background in chemical physics and theoretical chemistry. A previous internship in computational approaches is required. An experience on solid states and condensed matter specificity will be appreciated.
Working environment :
The student will join the "Équipe de Chimie-Physique" team (ECP) of IPREM. ECP is one of the founders of the Research Network on Electrochemical Energy Storage which is a French research and technology transfer network devoted to energy storage devices. The network groups 17 national laboratories, 14 industrial partners and 3 government-funded organizations around a collaborative and ambitious vision. In this network, the ECP team provides its well known skills in theoretical chemistry and chemical physics in various studies coupling experimental and theoretical approaches which aim to investigate complex chemical systems. More precisely, the studies of the chemical properties and reactivity of surfaces and interfaces are one of the strength of our team. These research activities are supported by a rich surface science platform (photo-electron and Auger spectroscopy, scanning probe microscopy) and HPC resources available in the team and from national network.
Moreover, the student will be involve in a highly dynamic doctoral school which provides high-level scientific supervision and support as well as a preparation for getting into the workplace. Throughout the Ph.D, the doctoral school seeks to help each student to build on a career plan by means of a wide range of courses favoring interdisciplinarity, business company relationship and international links, in particular at French-Spanish cross-border level.
Pau is a town of the south-west of France, known for its conviviality and natural environment, at one hour to the sea side (Biarritz, Saint-Jean-de-Luz) and to the Pyrénées mountains for winter sports.
References :
- Unusual surface oxygen atoms from LiCoO2 identified by XPS analyses and theoretical calculations, L. Dahéron, H. Martinez, R. Dedryvère, I.Baraille, M.Ménétrier, C. Delmas, D. Gonbeau, Journal of Physical Chemistry C, 113, 5843–5852 (2009)
- First principles calculations of solid-solid interfaces: an application to conversion materials for lithium-ion batteries , L. Martin, G. Vallverdu, H. Martinez, F. Le Cras, I. Baraille, Journal of Materials Chemistry , 22 , 22063-22071 (2012).
- New Investigations on the Surface Reactivity of Layered Lithium Oxides, N. Andreu, I. Baraille, H. Martinez, D. Dedryvère, M. Loudet, D. Gonbeau, J. Phys. Chem. C, 116 20332-20341, (2012).
- First-principle calculation of core level binding energies of LixPOyNz solid electrolyte, E. Guille, G. Vallverdu, I. Baraille, Journal of Chemical Physics, 141, 244703 (2014)
- On the possible existence of a monovalent coordinence for nitrogen atoms in LiPONsolid electrolyte : modelling of XPS and Raman spectra, E. Guille, G. Valverdu, Y. Tison, D. Bégué, I. Baraille, J. Phys. Chem. C (submitted)
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Posted by: Iwan Halim Sahputra <halimits@yahoo.com>
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