Dr Marietjie Ungerer
Postdoctoral Research Associate (with Dr Nelson Dzade)
Overview
In the last three years as part of PostDoctoral research, we investigated the interaction of both water and sulphur dioxide on various platinum surfaces as part of the hybrid sulphur cycle for hydrogen production. I obtained my Ph.D. in June 2018 on the molecular modelling of species pertaining to the solvent extraction of tantalum penta-fluorides. We modelled not only various Ta species in both a water and acid environment, but also to simulated these species and interactions at a water-organic phase interface.
I have hands on skills and experience in first principles and/or molecular dynamics simulations, which can be seen in the various oral presentations and papers published during my PhD and PostDoc studies. I also have experience of working collaboratively in a research environment which can be seen from my studies at both the North-West University and Cardiff University.
Publication
2023
- Ungerer, M. J. and de Leeuw, N. H. 2023. A DFT study of Ruthenium fcc nano-dots: size-dependent induced magnetic moments. Nanomaterials 13(6), article number: 1118. (10.3390/nano13061118)
2022
- Ungerer, M. J. and De Leeuw, N. H. 2022. Computational insights into Ru, Pd and Pt fcc nano-catalysts from density functional theory calculations: the influence of long-range dispersion corrections. Catalysts 12(10), article number: 1287. (10.3390/catal12101287)
2021
- Ungerer, M. J., Santos Carballal, D., De Leeuw, N. H. and van Sittert, C. 2021. Competitive adsorption of H2O and SO2 on catalytic platinum surfaces: a density functional theory study. South African Journal of Chemistry 74(1), pp. 57-68. (10.17159/0379-4350/2020/v74a00)
- Ungerer, M. J., van Sittert, C. G. C. E. and de Leeuw, N. H. 2021. Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: a DFT study. The Journal of Chemical Physics 154(19), article number: 194701. (10.1063/5.0043501)
2020
- Ungerer, M. J., Santos-Carballal, D., Cadi-Essadek, A., van Sittert, C. G. C. E. and de Leeuw, N. H. 2020. Interaction of SO2 with the platinum (001), (011), and (111) surfaces: a DFT study. Catalysts 10(5), article number: 558. (10.3390/catal10050558)
2019
- Ungerer, M. J., van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2019. DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants - A molecular dynamics study. Journal of Physics and Chemistry of Solids 135, article number: 109121. (10.1016/j.jpcs.2019.109121)
- Ungerer, M., Santos Carballal, D., Cadi, A., van Sittert, C. G. C. E. and de Leeuw, N. H. 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123(45), pp. 27465-27476. (10.1021/acs.jpcc.9b06136)
- Ungerer, M. J., van der Westhuizen, D. J., Krieg, H. M. and van Sittert, C. G. C. E. 2019. Molecular modelling of tantalum fluoride in sulphuric acid medium: a DFT study. Journal of Molecular Liquids 288, article number: 111056. (10.1016/j.molliq.2019.111056)
2016
- Ungerer, M. J., van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2016. Molecular modelling of tantalum penta-halides during hydrolysis and oxidation reactions. Computational and Theoretical Chemistry 1090, pp. 112-119. (10.1016/j.comptc.2016.06.011)
2014
- Ungerer, M. J., van der Westhuizen, D. J., Krieg, H. M. and van Sittert, C. G. 2014. Molecular modelling of the hydrolysis of tantalum and niobium pentafluoride. Advanced Materials Research 1019, pp. 406-411. (10.4028/www.scientific.net/AMR.1019.406)
- de Beer, L., Ungerer, M. J., van der Westhuizen, D. J. and Krieg, H. M. 2014. The time dependent solvent extraction of Ta and Nb. Advanced Materials Research 1019, pp. 433-438. (10.4028/www.scientific.net/AMR.1019.433)
- Ungerer, M. J., van der Westhuizen, D. J., Lachmann, G. and Krieg, H. M. 2014. Comparison of extractants for the separation of TaF5 and NbF5 in different acidic media. Hydrometallurgy 144-14, pp. 195-206. (10.1016/j.hydromet.2014.02.015)
Articles
- Ungerer, M. J. and de Leeuw, N. H. 2023. A DFT study of Ruthenium fcc nano-dots: size-dependent induced magnetic moments. Nanomaterials 13(6), article number: 1118. (10.3390/nano13061118)
- Ungerer, M. J. and De Leeuw, N. H. 2022. Computational insights into Ru, Pd and Pt fcc nano-catalysts from density functional theory calculations: the influence of long-range dispersion corrections. Catalysts 12(10), article number: 1287. (10.3390/catal12101287)
- Ungerer, M. J., Santos Carballal, D., De Leeuw, N. H. and van Sittert, C. 2021. Competitive adsorption of H2O and SO2 on catalytic platinum surfaces: a density functional theory study. South African Journal of Chemistry 74(1), pp. 57-68. (10.17159/0379-4350/2020/v74a00)
- Ungerer, M. J., van Sittert, C. G. C. E. and de Leeuw, N. H. 2021. Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: a DFT study. The Journal of Chemical Physics 154(19), article number: 194701. (10.1063/5.0043501)
- Ungerer, M. J., Santos-Carballal, D., Cadi-Essadek, A., van Sittert, C. G. C. E. and de Leeuw, N. H. 2020. Interaction of SO2 with the platinum (001), (011), and (111) surfaces: a DFT study. Catalysts 10(5), article number: 558. (10.3390/catal10050558)
- Ungerer, M. J., van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2019. DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants - A molecular dynamics study. Journal of Physics and Chemistry of Solids 135, article number: 109121. (10.1016/j.jpcs.2019.109121)
- Ungerer, M., Santos Carballal, D., Cadi, A., van Sittert, C. G. C. E. and de Leeuw, N. H. 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123(45), pp. 27465-27476. (10.1021/acs.jpcc.9b06136)
- Ungerer, M. J., van der Westhuizen, D. J., Krieg, H. M. and van Sittert, C. G. C. E. 2019. Molecular modelling of tantalum fluoride in sulphuric acid medium: a DFT study. Journal of Molecular Liquids 288, article number: 111056. (10.1016/j.molliq.2019.111056)
- Ungerer, M. J., van Sittert, C. G. C. E., van der Westhuizen, D. J. and Krieg, H. M. 2016. Molecular modelling of tantalum penta-halides during hydrolysis and oxidation reactions. Computational and Theoretical Chemistry 1090, pp. 112-119. (10.1016/j.comptc.2016.06.011)
- Ungerer, M. J., van der Westhuizen, D. J., Krieg, H. M. and van Sittert, C. G. 2014. Molecular modelling of the hydrolysis of tantalum and niobium pentafluoride. Advanced Materials Research 1019, pp. 406-411. (10.4028/www.scientific.net/AMR.1019.406)
- de Beer, L., Ungerer, M. J., van der Westhuizen, D. J. and Krieg, H. M. 2014. The time dependent solvent extraction of Ta and Nb. Advanced Materials Research 1019, pp. 433-438. (10.4028/www.scientific.net/AMR.1019.433)
- Ungerer, M. J., van der Westhuizen, D. J., Lachmann, G. and Krieg, H. M. 2014. Comparison of extractants for the separation of TaF5 and NbF5 in different acidic media. Hydrometallurgy 144-14, pp. 195-206. (10.1016/j.hydromet.2014.02.015)