Journal Articles

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Journal Cover Design Publications

2025 Journal Publications

Title: DFT-D Investigation of Dithiocarbamate, Thionocarbamate, Mercaptobenzothiazole, and S-Triazine Collector Adsorptions on Pentlandite (Fe5Ni4S8) Mineral Surface

Journal: Minerals, 15(11), (2025) 1222

Authors: Zavala N.N., Ngoepe P.E. and Mkhonto P.P.

Link: https://doi.org/10.3390/min15111222

Title: pH effect on adsorption and performance of xanthate, dithiocarbamate and s-triazine collectors on sperrylite mineral surface

Journal: Minerals Engineering, 224 (2025) 109191

Authors: Nemutudi B., Pikinini S., B. McFadzean, Zhang X., Zhu Y., Han L., Ngoepe P.E. and Mkhonto P.P.

Link: https://doi.org/10.1016/j.mineng.2025.109191

Title: A DFT and cluster expansion study of (Fe,Ni)9S8 pentlandite and unravelling doping with Mn, Co, Cu and precious metals

Journal: Materials Chemistry and Physics, 331 (2025) 130146

Authors: Molala K.B., Mkhonto P.P., Mehlape M.A. and Ngoepe P.E.

Link: https://doi.org/10.1016/j.matchemphys.2024.130146

2024 Journal Publications

Title: The Flotation separation of chalcopyrite and galena: Crystal, surface, floatability and reagents

Journal: Separation & Purification Reviews, 2383314 (2024) 1–21

Authors: Zhang X., Zhu, Y., Mkhonto P.P., Meng Y., McFadzean B., Ngoepe P.E. and O’Connor C.

Link: https://doi.org/10.1080/15422119.2024.2383314

Title: Incorporating pH into DFT-D+U and microflotation recovery studies on heterocyclic collector-pyrite interactions

Journal: Separation and Purification Technology, 337 (2024) 126430

Authors: Mkhonto P.P., Zhang X., McFadzean B., Taguta J., Zhu Y., Han L. and Ngoepe P.E.

Link: https://doi.org/10.1016/j.seppur.2024.126430

2023 Journal Publications

Title: A DFT-D+U study on comparative adsorption of s-triazine with xanthate and dithiocarbamate collectors on dry and hydrated cooperite (101) surface

Journal: Journal of Molecular Liquids, 391 (2023) 123282

Authors: Manyama T.S., Mkhonto P.P., Zhang X., Zhu Y., Ngoepe P.E.

Link: https://doi.org/10.1016/j.molliq.2023.123282

Title: Comparison of adsorption capacity of water and hydroxide with collector reagents on geversite (PtSb2) mineral surface: A DFT-D insights

Journal: Computational Materials Science, 224 (2023) 112174

Authors: Mangwejane S.S., Mkhonto P.P. and Ngoepe P.E.

Link: https://doi.org/10.1016/j.commatsci.2023.112174

Title: Design, synthesis and investigating the interaction of novel s-triazine collector with pyrite surface: A DFT-D3+U and experimental studies

Journal: Surfaces and Interfaces, 38 (2023) 102820

Authors: Mkhonto P.P., Zhang X., Lu L., W. Xiong, Zhu Y., Han L. and Ngoepe P.E.

Link: https://doi.org/10.1016/j.surfin.2023.102820

Title: First principles study on stability of base and precious metals pentlandite-like compounds

Journal: Theoretical Chemistry Accounts, 142(6) (2023) 1–14

Authors: Molala K.B., Mkhonto P.P., Mehlape M.A. and Ngoepe P.E.

Link: https://doi.org/10.1007/s00214-022-02951-0

Title: Interactions of xanthates of increasing chain length with pyrite surfaces: A DFT-D and microcalorimetry study

Journal: Applied Surface Science, 607 (2023) 154910

Authors: McFadzean B., Mkhonto P. and Ngoepe P.E.

Link: https://doi.org/10.1016/j.apsusc.2022.154910

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