Theoretical investigation of metal oxides for SO₂ capture through first‐principles calculations

Atmospheric pollution is an accelerating environmental issue. Thus, methods to mitigate this problem are highly important. In this study, metal oxide‐based materials for capturing SO 2 were theoretically identified using first‐principles calculations. In specific, the thermodynamic properties of MnO, Na 2 O, K 2 O, and Ag 2 O for capturing SO 2 were assessed by computing their vibrational density of states. The rank of the maximum temperature...