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DFT Understanding Conversion-Type Electrodes for Lithium Ion Batteries

Project Description

Nowadays, Lithium-ion batteries are indispensable in our lives, ranging from small devices such as mobile phones, mobile power supplies, notebooks, to large-scale ones like uninterruptible power systems, electric vehicle batteries, and grid-level energy storage systems. As technology develops, lithium-ion batteries are expected to have greater capacity, longer cycle life, and higher charging speed. The main three lithium storage mechanisms are insertion, conversion, and alloy reactions. The most commonly used lithium ion battery anode material in commercial use is graphite using an insertion mechanism, which has the advantages of small structural change during charging and discharging, and long cycle life; however, relatively small capacitance is its fatal drawback. In order to meet the needs of modern large-capacity batteries, the conversion mechanism electrode is an alternative to the insertion mechanism electrode, but a major disadvantage of the conversion mechanism electrode is that the intense phase change during charging and discharging is prone to irreversible reaction, and the volume is swollen and contracted. After several cycles, the capacity decays rapidly, reducing cycle life.
There are many ways to overcome the problem of low cycle life, one of which is to use the entropy stabilized method proposed by the Rost’s team in 2015 [1] to form oxides with five or more cations, thereby increasing the phase of the oxide. Configuration entropy to stabilize the structure, which is referred to in the literature as high entropy oxide (HEO) [2]. In 2018, the Sarkar’s group used the concept of an entropy stabilized (Co0.2Cu0.2Mg0.2Ni0.2Zn0.2)O HEO conversion anode [3]. They found that after 300 cycles of charge and discharge, there is no obvious capacity decline. Compared with the anode of other conversion mechanisms, this outcome is unexpected and its performance is excellent.

The objective of this project is to further understand the internal mechanism of charging and discharging and describe it with mathematical models by mainly using density functional theory and aim to optimize and design better electrode materials.

We are seeking to recruit a highly motivated student to work on this project. You must possess a 1st class Undergraduate or Master degree in Materials Science, Chemistry, Physics or other relevant disciplines. Research experience with computational modelling is highly desirable.

This project is part of a 4 year Dual PhD degree programme between the National Tsing Hua University (NTHU) in Taiwan and the University of Liverpool in England. As Part of the NTHU-UoL Dual PhD Award students are in the unique position of being able to gain 2 PhD awards at the end of their degree from two internationally recognised world leading Universities. As well as benefiting from a rich cultural experience. Students can draw on large scale national facilities of both countries and create a worldwide network of contacts across 2 continents.

All of the projects undertaken on the Dual PhD are aimed at working towards the UN’s Global Goals for Sustainable Development. In 2015 World leaders agreed to 17 goals for a better world by 2030. These goals are aimed at ending poverty, fighting inequality and stopping climate change. This project is specifically targeted at Goal 9 – to build resilient infrastructure, promote inclusive and sustainable industrialisation and foster innovation.

To apply for this opportunity, please visit:

When applying please ensure you Quote the supervisor & project title you wish to apply for and note ‘NTHU-UoL Dual Scholarship’ when asked for details of how plan to finance your studies.

Name and email address to direct enquiries to:
For academic enquires please contact Hsin-Yi Tiffany Chen () or Matthew Dyer ()

For enquires on the application process or to find out more about the Dual programme please contact

Funding Notes

This project is a part of a 4-year dual PhD programme between National Tsing Hua University (NTHU) in Taiwan and the University of Liverpool in England. It is planned that students will spend 2 years at NTHU, followed by 12 months at the University of Liverpool before returning to NTHU for the remainder of the degree.

Both the University of Liverpool and NTHU have agreed to waive the tuition fees for the duration of the project and stipend of TWD 11,000/month will be provided as a contribution to living costs (the equivalent of £280 per month when in Liverpool).


[1] C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, J. P. Maria, Nat Commun 2015, 6, 8485.
[2] D. Bérardan, S. Franger, D. Dragoe, A. K. Meena, N. Dragoe, physica status solidi (RRL) - Rapid Research Letters 2016, 10, 328; D. Bérardan, S. Franger, A. K. Meena, N. Dragoe, Journal of Materials Chemistry A 2016, 4, 9536; D. Berardan, A. K. Meena, S. Franger, C. Herrero, N. Dragoe, Journal of Alloys and Compounds 2017, 704, 693; G. Anand, A. P. Wynn, C. M. Handley, C. L. Freeman, Acta Materialia 2018, 146, 119; J. Dąbrowa, M. Stygar, A. Mikuła, A. Knapik, K. Mroczka, W. Tejchman, M. Danielewski, M. Martin, Materials Letters 2018, 216, 32
[3] A. Sarkar, L. Velasco, D. Wang, Q. Wang, G. Talasila, L. de Biasi, C. Kubel, T. Brezesinski, S. S. Bhattacharya, H. Hahn, B. Breitung, Nat Commun 2018, 9, 3400.

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