Reconstruction of Cooperite (PtS) Surfaces: A DFT-D+U Study von Mkhonto, Peace P., Ngoepe, Phuti E.

Volltext

Unravelling the Catalytic Activity of MnO2, TiO2, and VO2 (110) Surfaces by Oxygen Coadsorption on Sodium-Adsorbed MO2 {M = Mn, Ti, V} von Maenetja, Khomotso P., Ngoepe, Phuti E.

Volltext

Computational study of bulk and surface properties on ruthenium oxide (RuO 2 ) von Hiine, Mmeshi J., Ramogayana, Brian, Ngoepe, Phuti E., Maenetja, Khomotso P.

Volltext

Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn2O4 spinel von Santos-Carballal, David, Ngoepe, Phuti E, de Leeuw, Nora H

Volltext

Periodic modeling of zeolite Ti-LTA von Hernandez-Tamargo, Carlos E., Roldan, Alberto, Ngoepe, Phuti E., de Leeuw, Nora H.

Volltext

Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α‑Al2O3 von Ramogayana, Brian, Santos-Carballal, David, Maenetja, Khomotso P, de Leeuw, Nora H, Ngoepe, Phuti E

Volltext

Origin of electrochemical activity in nano-Li2MnO3; stabilization via a 'point defect scaffold' von Sayle, Thi X. T, Caddeo, Francesco, Monama, Nkwe O, Kgatwane, Kenneth M, Ngoepe, Phuti E, Sayle, Dean C

Volltext

Predicting the Electrochemical Properties of MnO2 Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level von Sayle, Thi X. T, Maphanga, R. Rapela, Ngoepe, Phuti E, Sayle, Dean C

Volltext

First principles study on stability of base and precious metals pentlandite-like compounds von Molala, Kgwajana B., Mkhonto, Peace P., Mehlape, Mofuti A., Ngoepe, Phuti E.

Volltext

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 x 0.375): a DFT+U-D3 study von Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A., Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E., de Leeuw, Nora H.

Volltext

Generating MnO2 Nanoparticles Using Simulated Amorphization and Recrystallization von Sayle, Thi X. T, Catlow, C. Richard A, Maphanga, R. Regina, Ngoepe, Phuti E, Sayle, Dean C

Volltext

A computer modelling study of the interaction of organic adsorbates with fluorapatite surfaces von Mkhonto, Donald, Ngoepe, Phuti E., Cooper, Timothy G., de Leeuw, Nora H.

Volltext

Stability of NaO2 and LiO2 discharge products in metal-air batteries: density functional theory study von Ramogayana, Brian, Maenetja, Khomotso P, Ngoepe, Phuti E

Volltext

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 von Ramogayana, Brian, Santos-Carballal, David, Aparicio, Pablo A, Quesne, Matthew G, Maenetja, Khomotso P, Ngoepe, Phuti E, de Leeuw, Nora H

Volltext

Thermodynamically accessible titanium clusters Ti N , N = 2-32 von 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

Volltext

Structure of Surface Entrance Sites for Li Intercalation into TiO2 Nanoparticles, Nanosheets, and Mesoporous Architectures with Application for Li-Ion Batteries von Matshaba, Malili G, Sayle, Dean C, Sayle, Thi X. T, Ngoepe, Phuti E

Volltext

Engineering of TiN (N = 1 – 15) nanoclusters by doping osmium impurity von Moeti, Ramalebana, Phaahla, Tshegofatso M, Ngoepe, Phuti E, Chauke, Hasani R

Volltext

The Displacive Phase Transition of Vanadium Dioxide and the Effect of Doping with Tungsten von Netsianda, Makondelele, Ngoepe, Phuti E, Catlow, C. Richard A, Woodley, Scott M

Volltext

Ab initio Studies of O2 Adsorption on (110) Nickel-Rich Pentlandite (Fe4Ni5S8) Mineral Surface von Mkhonto, Peace, Chauke, Hasani, Ngoepe , Phuti

Volltext

Interactions of xanthates of increasing chain length with pyrite surfaces: A DFT-D and microcalorimetry study von McFadzean, Belinda, Mkhonto, Peace, Ngoepe, Phuti E.

Volltext