Vol. 74 (2021) | South African Journal of Chemistry

Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

David Santos-Carballal, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

1-2

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Controlling the Lithium Intercalation Voltage in the Li(Mn_1–xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

Kemeridge T. Malatji, David Santos-Carballal, Umberto Terranova, Phuti E. Ngoepe, Nora H. de Leeuw

3–7

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DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co₃O₄

Abdelaziz Cadi-Essadek, Alberto Roldan, David Santos-Carballal, Phuti E. Ngoepe, Michael Claeys, Nora H. de Leeuw

8–16

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The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

Tshegofatso M. Phaahla, Alexey A. Sokol, Charles R.A. Catlow, Scott M. Woodley, Phuti E. Ngoepe, Hasani R. Chauke

17–22

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Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

Susanne G.E.T. Escher, Helen D. Duncan, Alexey A. Sokol, Scott M. Woodley

23–29

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H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study

Cecil H. Botchway, Richard Tia, Evans Adei, Nelson Y. Dzade, Nora H. de Leeuw

30–35

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Thermodynamics of the Atomic Distribution in Pt₃Pd₂, Pt₂Pd₃ and their Corresponding (111) Surfaces

Kyle Meerholz, David Santos-Carballal, Umberto Terranova, Anzel Falch, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

36–41

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The Carbonate-catalyzed Transesterification of Sunflower Oil for Biodiesel Production: in situ Monitoring and Density Functional Theory Calculations

M. Nyepetsi, F. Mbaiwa, O.A. Oyetunji, N.Y. Dzade, N.H. de Leeuw

42–49

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Catalytic Hydrogenation of Sorbic Acid using Pyrazolyl Palladium(II) and Nickel(II) Complexes as Precatalysts

Oluwasegun E. Olaoye, Olayinka Oyetunji, Banothile C.E. Makhubela, Apollinaire Muyaneza, Gopendra Kumar, James Darkwa

50–56

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Competitive Adsorption of H₂O and SO₂ on Catalytic Platinum Surfaces: a Density Functional Theory Study

Marietjie J. Ungerer, David Santos-Carballa, Cornelia G.C.E. van Sittert, Nora H. de Leeuw

57–68

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Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering

Mogamat A. Peck, David Santos-Carballal, Nora H. de Leeuw, Michael Claeys

69–72

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South African Journal of Chemistry
Journal / South African Journal of Chemistry / Vol. 74 (2021) / Articles

Articles

Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts

Controlling the Lithium Intercalation Voltage in the Li(Mn_1–xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co₃O₄

The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

Approaching Bulk from the Nanoscale: Extrapolation of Binding Energy from Rock-Salt Cuts of Alkaline Earth Metal Oxides

H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study

Thermodynamics of the Atomic Distribution in Pt₃Pd₂, Pt₂Pd₃ and their Corresponding (111) Surfaces

The Carbonate-catalyzed Transesterification of Sunflower Oil for Biodiesel Production: in situ Monitoring and Density Functional Theory Calculations

Catalytic Hydrogenation of Sorbic Acid using Pyrazolyl Palladium(II) and Nickel(II) Complexes as Precatalysts

Competitive Adsorption of H₂O and SO₂ on Catalytic Platinum Surfaces: a Density Functional Theory Study

Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering

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