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Browsing by Author "Tshwane, David M"

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The adsorption of halogen molecules on Ti (110) surface

Author: Tshwane, David M ; Modiba, Rosinah ; Govender, Gonasagren ; Ngoepe, PE ; Chauke, R Date: Jan 2021 Adsorption of halogen on the metal surface has received much attention due to its technological applications and major relevance for material surface processing, corrosion protection and etching. In this work, first-principle approach was ... Read more
Adsorption of NH3 and NO2 molecules on sn-doped and undoped ZnO (101) surfaces using density functional theory

Author: Dima, Ratshilumela S ; Tshwane, David M ; Shingange, Katekani ; Modiba, Rosinah ; Maluta, NE ; Maphanga, Rapela R Date: 2022 The adsorption and interaction mechanisms of gaseous molecules on ZnO surfaces have received considerable attention because of their technological applications in gas sensing. The adsorption behavior of NH3 and NO2 molecules on undoped and ... Read more
Adsorption-desorption of F2 diatomic molecule on Ti (100) surface at different coverages

Author: Tshwane, David M ; Modiba, Rosinah ; Govender, Gonasagren ; Ngoepe, PE ; Chauke, HR Date: Dec 2021 Fluorine molecules and ions are used as an etchant for metal surface processing. The presence of fluorine significantly influences the electrochemical behaviour on a metal surface, which has major relevance for etching, corrosion, electro-catalysis ... Read more
Highly adsorptive removal of palladium and platinum ions from wastewater using novel ethylenediamine-glutaraldehyde-grafted metal organic framework

Author: Maponya, TG ; Makgopa, K ; Somo, TR ; Tshwane, David M ; Modibane, KD Date: Dec 2023 Herein, a metal–organic framework (MIL-101(Cr)) was synthesized and functionalized with ethylenediamine-glutaraldehyde (ED-GA for removal of palladium (Pd2+) and platinum (Pt4+) from wastewater. The chemical structure, surface properties, ... Read more
Structural stability of Cubic Ti2AlV and Tetragonal TiAl2V using first principle calculations

Author: Tshwane, David M ; Modiba, Rosinah Date: Jul 2022 TiAlV intermetallic alloys are used as key functional materials in various industries due to their superior properties. However, our understanding of their structural phase stabilities is still limited and remains confined. In this work density ... Read more
Surface properties of Ti2AlV (100) and (110) surfaces using first-principle calculations

Author: Tshwane, David M ; Modiba, Rosinah Date: Nov 2022 Ti2AlV alloys are commonly employed as structural materials in electronics, metallurgy, and other industries because of their outstanding properties. Knowledge about their surface properties is lacking and limited at the atomic level. In this ... Read more

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Browsing by Author "Tshwane, David M"

Browsing by Author "Tshwane, David M"

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