Abstract:The electronic properties and thermal stabilities of MAlO2 and M5AlO4 (M=Li, Na, K) are investigated by the density functional theory and lattice phonon dynamics. Based on the calculated electronic and lattice thermodynamic properties, their abilities to capture CO2 as solid sorbents are analyzed. The calculated electronic structural properties of MAlO2 and M5AlO4 indicate that all of these alkali aluminates are semiconductors with bandgap range of 2.4~6.4 eV. The 1st valence bands of these alkali aluminates a… Show more
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