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Experimental discovery of new Inorganic Materials


   Department of Chemistry

  Prof M J Rosseinsky, , Dr J Claridge  Thursday, November 24, 2022  Funded PhD Project (UK Students Only)

About the Project

This PhD project is an exciting opportunity for the experimental synthesis and detailed characterisation of new inorganic solids. The project will combine synthetic solid-state chemistry, advanced structural analysis (crystallography) and measurement of physical properties, with the opportunity to focus on one or more of these aspects during the project. The project will concentrate on the discovery of new bonding types and structures in inorganic solids, as exemplified by materials containing multiple anions [Gamon 2020, Gibson 2020] and inorganic materials with unit cells of comparable size to proteins [Delacote 2019].

The successful candidate will work closely with a strong team of computational and experimental material chemists, participating in the selection of synthetic targets in a process that uses computational and machine learning methods together with chemical understanding. The student will understand and be able to contribute to the development of artificial intelligence methods that accelerate materials discovery, and be able to contribute to the development of these models, which are designed to incorporate human expertise. [Vasylenko 2021, Collins 2021].

The project based in the recently-opened Materials Innovation Factory (https://www.liverpool.ac.uk/materials-innovation-factory/) at the University of Liverpool. As well as obtaining knowledge and experience in materials synthesis and crystallographic techniques, the student will develop skills in teamwork and scientific communication, as computational and experimental researchers within the team work closely together. There are extensive opportunities to use synchrotron X-ray and neutron scattering facilities, and benefits of national/international research collaboration environment.

Applications are welcomed from students with a 2:1 or higher master’s degree or equivalent in Chemistry, Physics, or Materials Science, particularly those with some of the skills directly relevant to the project outlined above.

Please contact Dr Luke Daniels if you have any enquiries:

To apply please visit: https://www.liverpool.ac.uk/study/postgraduate-research/how-to-apply/ Please ensure you quote the following reference on your application: Experimental discovery of new Inorganic Materials CCPR0028.


Funding Notes

The funding for this position is from an EPSRC DTP studentship. The eligibility details of both are below.
EPSRC eligibility
Applications from candidates meeting the eligibility requirements of the EPSRC are welcome – please refer to the EPSRC website
The award will pay full tuition fees and a maintenance grant for 3.5 years. The maintenance grant is £15,609 pa for 2021/22, with the possibility of an increase for 2022/23.

References

J. Gamon, MS. Dyer, BB. Duff, A. Vasylenko, LM. Daniels, M. Zanella, MW. Gaultois, F. Blanc, JB. Claridge, and MJ. Rosseinsky, (2021) Li4.3AlS3.3Cl0.7: A Sulfide–Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity, Chem. Mater. 10.1021/acs.chemmater.1c02751
G. Han, A. Vasylenko, AR. Neale, BB. Duff, R. Chen, MS. Dyer, Y. Dang, LM. Daniels, M. Zanella, CM. Robertson, LJ. Kershaw-Cook, A-L. Hansen, M. Knapp, LJ. Hardwick, F. Blanc, JB. Claridge, and MJ. Rosseinsky (2021), Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability, J. Am. Chem. Soc., 143 (43), 18216–18232.
E. Shoko, Y. Dang, G. Han, BB. Duff, MS. Dyer, LM. Daniels, R. Chen, F. Blanc, JB. Claridge, and MJ. Rosseinsky, (2021) Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study, Inorg. Chem., 60 (18), 14083–14095
QD. Gibson, T. Zhao, LM. Daniels, HC. Walker, R. Daou, S. Hébert, M. Zanella, MS. Dyer, JB. Claridge, B. Slater, MW. Gaultois, F Corà, J. Alaria, MJ. Rosseinsky, (2021) Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch, Science, 10.1126/science.abh1619
CM. Collins, LM. Daniels, Q. Gibson, MW. Gaultois, M. Moran, R. Feetham, MJ. Pitcher, MS. Dyer, C. Delacotte, M. Zanella, CA. Murray, G. Glodan, O. Perez, D. Pelloquin, TD. Manning, J. Alaria, GR. Darling, JB. Claridge, MJ. Rosseinsky, (2021) Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angew. Chem.-Int. Ed. 60, 2–11
HC. Sansom, G. Longo, AD. Wright, LRV. Buizza, S. Mahesh, B. Wenger, M. Zanella, M. Abdi-Jalebi, MJ. Pitcher, MS. Dyer, TD. Manning, RH. Friend, LM. Herz, HJ. Snaith, JB. Claridge, MJ. Rosseinsky, (2021) Highly Absorbing Lead-Free Semiconductor Cu2AgBiI6 for Photovoltaic Applications from the Quaternary CuI-AgI-BiI3 Phase Space. J. Am. Chem. Soc., 143 (10). 3983 - 3992.
J. Gamon, AJ. Perez, LAH. Jones, M. Zanella, LM. Daniels, RE. Morris, CC. Tang, TD. Veal, LJ. Hardwick, MS. Dyer, JB. Claridge and MJ. Rosseinsky, (2020) Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries. J. Mater. Chem. A., 8, 20553-20569.
QD. Gibson, TD. Manning, M. Zanella, T. Zhao, PJ. Murgatroyd, CM. Robertson, LAH. Jones, F. McBride, R. Raval, F. Cora, B. Slater, JB. Claridge, VR. Dhanak, MS. Dyer, J. Alaria, and MJ. Rosseinsky, (2020) Modular design via multiple anion chemistry of the high mobility van der Waals semiconductor Bi4O4SeCl2. J. Am. Chem. Soc., 142 (02). 847 - 856.
C. Delacotte, GFS. Whitehead, MJ. Pitcher, CM. Robertson, PM. Sharp, MS. Dyer, J. Alaria, JB. Claridge, GR. Darling, DR. Allan, G. Winter and MJ. Rosseinsky, (2018) Structure determination and crystal chemistry of large repeat mixed-layer hexaferrites. IUCrJ., 5 (6), 681-698.
M. Li, H. Niu, J. Druce, H. Tellez, T. Ishihara, JA. Kilner, H. Gasparyan, MJ. Pitcher, W. Xu, JF. Shin, LM. Daniels, LAH. Jones, VR. Dhanak, D. Hu, M. Zanella, JB. Claridge and MJ. Rosseinsky, (2020) A CO2-Tolerant Perovskite Oxide with High Oxide Ion and Electronic Conductivity. Adv. Mater., 32 (4), 1905200
J. Gamon, BB. Duff, MS. Dyer, C. Collins, LM. Daniels, TW. Surta, PM. Sharp, MW. Gaultois, F. Blanc, JB. Claridge, MJ. Rosseinsky, (2019) Computationally Guided Discovery of the Sulfide Li3AlS3 in the Li-Al-S Phase Field: Structure and Lithium Conductivity. Chem. Mater., 31 (23), 9699-9714.
ZN. Taylor, AJ. Perez, JA. Coca-Clemente, F. Braga, NE. Drewett, MJ. Pitcher, WJ. Thomas, MS. Dyer, C. Collins, M. Zanella, T. Johnson, S. Day, C. Tang, VR. Dhanak, JB. Claridge, LJ. Hardwick, MJ. Rosseinsky, (2019) Stabilization of O-O Bonds by d0 Cations in Li4+xNi1-xWO6 (0 < x < 0.25) Rock Salt Oxides as the Origin of Large Voltage Hysteresis. J. Am. Chem. Soc., 141 (18), 7333-7346
BT. Leube, KK. Inglis, EJ. Carrington, PM. Sharp, JF. Shin, AR. Neale, TD. Manning, MJ. Pitcher, LJ. Hardwick, MS. Dyer, F. Blanc, JB. Claridge and MJ. Rosseinsky, Lithium Transport in Li4.4M0.4M′0.6S4 (M = Al3+, Ga3+, and M′ = Ge4+, Sn4+): Combined Crystallographic, Conductivity, Solid State NMR, and Computational Studies. Chem. Mater. 2018, 30 (20), 7183-7200.
HC. Sansom, GFS. Whitehead, MS. Dyer, M. Zanella, TD. Manning, MJ. Pitcher, TJ. Whittles, VR. Dhanak, J. Alaria, JB. Claridge, MJ. Rosseinsky, (2017) AgBiI4 as a Lead-Free Solar Absorber with Potential Application in Photovoltaics, Chem. Mater., 29 (4), 1538-1549
C. Collins, MS. Dyer, MJ. Pitcher, GFS. Whitehead, M. Zanella, P. Mandal, JB. Claridge, GR. Darling and MJ. Rosseinsky (2017) Accelerated discovery of two crystal structure types in a complex inorganic phase field. Nature, 546 (7657) 280 - 284.
LM. Daniels, SN. Savvin, MJ. Pitcher, MS. Dyer, JB. Claridge, S. Ling, B. Slater, F. Corà, J. Alaria and MJ. Rosseinsky (2017) Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides, Energy Environ. Sci., 10 (9) 1917-1922.
JF. Shin, W. Xu, M. Zanella, K. Dawson, SN. Savvin, JB. Claridge and MJ. Rosseinsky (2017) Self-assembled dynamic perovskite composite cathodes for intermediate temperature solid oxide fuel cells. Nature Energy, 2(3) 16214

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