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

• Published in: International journal of quantum chemistry Vol. 122; no. 1
• Main Author: Kang, Sung Gu
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.01.2022; Wiley Subscription Services, Inc
• Subjects: Chemistry; density functional theory; first‐principles; Manganese oxides; Mathematical analysis; Metal oxides; Physical chemistry; Potassium oxides; Principles; Quantum physics; SO2 capture; Sulfites; Sulfur dioxide recovery; Temperature; Thermodynamic properties; vibrational density of states
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26822

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 SO2 were theoretically identified using first‐principles calculations. In specific, the thermodynamic properties of MnO, Na2O, K2O, and Ag2O for capturing SO2 were assessed by computing their vibrational density of states. The rank of the maximum temperature for capturing SO2 as sulfites in decreasing order was K2O > Na2O > MnO > Ag2O at a wide range of SO2 pressure. For Na2O and K2O that showed a higher range of SO2 capture temperatures than MnO and Ag2O as sulfites, the maximum temperature of these two compounds for capturing SO2 as sulfates was further explored. The maximum temperature of the metal oxides for capturing SO2 changed upon pressurization of metal oxides. The maximum temperature of each metal oxide increased with increasing positive pressure (i.e., compression) and decreased with increasing negative pressure (i.e., expansion). This study thermodynamically assesses the performance of MnO, Na2O, K2O, and Ag2O for capturing SO2. The rank of the maximum temperature for capturing SO2 in decreasing order was K2O > Na2O > MnO > Ag2O at a wide range of SO2 pressure. In the presence of oxygen, sulfate formation was preferred to sulfite formation.