Browsing Theses and Dissertations (Physics) by Subject "Density Functional Theory"

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Density functional theory study of (110)B-MnO2, B-TiO, and b-VO2, surface in metal - air batteries

Maenetja, Khomotso Portia (2017)

Density functional theory (DFT) study is employed in order to investigate the surfaces of, β-MnO2, β-TiO2 and β-VO2 (β-MO2) which act as catalysts in Li/Na-air batteries. Adsorption and co-adsorption of metal (Li/Na) and ...