Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold'
Sayle, Thi X. T, Caddeo, Francesco, Monama, Nkwe O, Kgatwane, Kenneth M, Ngoepe, Phuti E, Sayle, Dean C
Published in Nanoscale (21.01.2015)
Published in Nanoscale (21.01.2015)
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Journal Article
Predicting the Electrochemical Properties of MnO2 Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level
Sayle, Thi X. T, Maphanga, R. Rapela, Ngoepe, Phuti E, Sayle, Dean C
Published in Journal of the American Chemical Society (06.05.2009)
Published in Journal of the American Chemical Society (06.05.2009)
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Journal Article
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study
Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A, Quesne, Matthew G, Maenetja, Khomotso P, Ngoepe, Phuti E, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
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Journal Article
Periodic modeling of zeolite Ti-LTA
Hernandez-Tamargo, Carlos E., Roldan, Alberto, Ngoepe, Phuti E., de Leeuw, Nora H.
Published in The Journal of chemical physics (21.08.2017)
Published in The Journal of chemical physics (21.08.2017)
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Journal Article
Stability of NaO2 and LiO2 discharge products in metal-air batteries: density functional theory study
Ramogayana, Brian, Maenetja, Khomotso P, Ngoepe, Phuti E
Published in MATEC Web of Conferences (01.01.2023)
Published in MATEC Web of Conferences (01.01.2023)
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Conference Proceeding
Journal Article
Materials modelling in the University of Limpopo
Ngoepe, Phuti E., Chadwick, Alan V., Sithole, Happy M., Mokhele, Khotso D. K., Catlow, C. Richard A.
Published in Interface focus (09.08.2024)
Published in Interface focus (09.08.2024)
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Journal Article
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li 1-x Mn 2 O 4 spinel (0.000 < x < 0.375): a DFT+U-D3 study
Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A, Quesne, Matthew G, Maenetja, Khomotso P, Ngoepe, Phuti E, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
Published in Physical chemistry chemical physics : PCCP (28.03.2020)
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Journal Article
Thermodynamically accessible titanium clusters Ti N , N = 2-32
Lazauskas, Tomas, Sokol, Alexey A, Buckeridge, John, Catlow, C Richard A, Escher, Susanne G E T, Farrow, Matthew R, Mora-Fonz, David, Blum, Volker W, Phaahla, Tshegofatso M, Chauke, Hasani R, Ngoepe, Phuti E, Woodley, Scott M
Published in Physical chemistry chemical physics : PCCP (2018)
Published in Physical chemistry chemical physics : PCCP (2018)
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Journal Article
Engineering of TiN (N = 1 – 15) nanoclusters by doping osmium impurity
Moeti, Ramalebana, Phaahla, Tshegofatso M, Ngoepe, Phuti E, Chauke, Hasani R
Published in MATEC Web of Conferences (01.01.2023)
Published in MATEC Web of Conferences (01.01.2023)
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Conference Proceeding
Journal Article
Structure of Surface Entrance Sites for Li Intercalation into TiO2 Nanoparticles, Nanosheets, and Mesoporous Architectures with Application for Li-Ion Batteries
Matshaba, Malili G, Sayle, Dean C, Sayle, Thi X. T, Ngoepe, Phuti E
Published in Journal of physical chemistry. C (07.07.2016)
Published in Journal of physical chemistry. C (07.07.2016)
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Journal Article
The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten
Netsianda, Makondelele, Ngoepe, Phuti E, Catlow, C. Richard A, Woodley, Scott M
Published in Chemistry of materials (11.03.2008)
Published in Chemistry of materials (11.03.2008)
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Journal Article