Published: 2023-02-06


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



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


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



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


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



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


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



Journal Identifiers


eISSN: 1996-840X
print ISSN: 0379-4350