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MATS0944: 2016-10-14 — 2018-04-18

nuroto hasi

The solar energy collection and conversion group of the Department of Physics, University of
Pretoria, led by Prof Mmantsae Diale, are investigating the possible use of rust as a semiconductor electrode to make a photoelectrochemical (PEC) device used to split water into hydrogen and oxygen. Water is made out of oxygen and hydrogen molecules. Water-splitting is a process of producing hydrogen fuel from water, where the driving energy is solar. In this work, a PhD student, Joseph Simfukwe, a lecturer at the Copperbelt University in Zambia is the lead researcher. This work is in collaborative with Empa in Switzerland, led by Dr Artur Braun. The scientific name for rust is hematite. Hematite (α-Fe2O3) has been identified as a better replacement of titanium dioxide (TiO2) in the PEC water splitting and solar energy harvesting, reducing dependence on the use of fossil fuels. Its many advantages as an electrode includes abundance, cost, non-toxicity and stability to chemical corrosion in large pH range. The study, using the quantum-espresso simulation package, requires large and high performance computers, since the structure of hematite is very complicated, and results in large size files which cannot be processed on a single computer. The calculations also takes a long time. Therefore this study is only possible with the help of the CHPC.

The project has thus far produced a publication in MRS Advances after a successful presentation of the work in 2017 Materials Research Society (MRS) fall conference, where Joseph Simfukwe was awarded the best poster prize. We remain grateful for the support from CHPC without which our research may not be possible.

We have made excellent progress ion the PhD work.
A paper is published.
1) Simfukwe, J., Mapasha, R. E., Braun, A., & Diale, M. (2018). Density functional theory study of Cu doped {0001} and {0112} surfaces of hematite for water splitting. MRS Advances. http://doi.org/10.1557/adv.2018.180
The paper is attached.

I attended the American Material Research Society fall conference of 2017 in Boston, USA.
A poster was presented.
The poster won a prize
Subsequently, a paper is published in 2018: 1) Simfukwe, J., Mapasha, R. E., Braun, A., & Diale, M. (2018). Density functional theory study of Cu doped {0001} and {0112} surfaces of hematite for water splitting. MRS Advances. http://doi.org/10.1557/adv.2018.180

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