The issues regarding atmospheric pollution have been serious and the solutions of these problems have become urgent. Using first-principles modeling, the properties of metal oxides for capturing SO<sub>2</sub> were efficiently predicted in this study. To understand their performance at finite temperatures, vibrational density of states calculations of each system were systematically carried out. In specific, the detailed analysis for assessing these metal oxides for capturing the gas at various conditions were done. Furthermore, the important factor to tune their performance will be introduced in this presentation. This study will be useful for rationally designing the materials effective in capturing harmful gases.

First-principles prediction of metal oxides for SO<sub>2</sub> capture

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ACS Fall 2022

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First-principles prediction of metal oxides for SO2 capture

First-principles prediction of metal oxides for SO₂ capture