Computational Assessment of the SEI for an OSPC-1 Anode in a Potential Sodium Ion Batteries
|Project leads||Dr Abbie Trewin and Dr John Griffin
|Phone||+44 1524 592652
+44 1524 595087
A fully funded 8-week summer vacation project in materials modelling is available in the Chemistry Department at Lancaster University to commence in June 2020.
A recent discovery showed that a porous polymer, OSPC-1 could function as a high-energy and high-power electrode for lithium-ion batteries.1 OSPC-1, because it is electronically conducting, can host more lithium than traditional graphite electrodes, can be quickly charged and discharged due to the porous structure, and inhibits the formation of dangerous dendrite formation. Those findings attracted attention not only in the scientific community but also in the mainstream media, including The Times and the EPSRC news page. Further computational studies have shown that OSPC-1 has a potential high capacity for other ions and that they can diffuse through the OSPC-1 material.2,3 In this project, we will assess the structure of Na+ and electrolyte counterions at the OSPC-1 – electrolyte interface.
Python coding, Linux computers, GPUs, structure generation methodologies, DFT, molecular mechanic approaches, molecular dynamic simulations.
The student will be fully supported throughout the project. Full training will be provided for the different approaches used and will be available to support the student throughout.
Good computational skills are essential and programming experience, or a willingness to learn, desirable. Experience using quantum or molecular mechanical modelling approaches is preferred, as is knowledge of porous materials for battery applications.
Applicants should be currently registered at a UK university on an undergraduate programme in Chemistry or a related field.
Applicants should send a detailed CV, a covering letter stating how they meet the requirements of the studentship to Dr Abbie Trewin by e-mail (firstname.lastname@example.org). Informal e-mail enquiries prior to making an application are also welcome.
Deadline for Applications
Monday 25th May 2020
1. A 3D Organically Synthesized Porous Carbon, Z. Zhao, S. Das, G. Xing, P. Fayon, P. Heasman, M. Jay, S. Bailey, C. Lambert, H. Yamada, T. Wakihara, A. Trewin, T. Ben, S. Qiu, V. Valtchev,. Angewandte Chemie International Edition 57, 11952-11956 (2018).
2. Uptake and Diffusion of Ions in Organically Synthesized Porous Carbon for Battery Anode Applications, P Heasman, A Trewin, The Journal of Physical Chemistry C 123 (42), 25603-25610 (2019).
3. High Uptake and Fast Transportation of LiPF6 in a Porous Aromatic Framework for Solid‐State Li‐Ion Batteries, J Zou, A Trewin, T Ben, S Qiu, Angewandte Chemie International Edition 59 (2), 769-774, (2020).
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