A first-principles density functional theory study of the electronic structural and thermodynamic properties of MZrO and MCO (M = Na, K) and their capabilities for CO capture

Yuhua Duan Alkali metal zirconates could be used as solid sorbents for CO capture. The structural, electronic, and phonon properties of NaZrO, KZrO, NaCO, and KCO are investigated by combining the density functional theory with lattice phonon dynamics. The thermodynamics of CO absorption/desorption reactions o ... [J. Renewable Sustainable Energy 4, 013109 (2012)] published Wed Feb 8, 2012.