(654f) A DFT Study of so2 Binding on CuMn2O4 Oxygen Carrier for Chemical Looping with Oxygen Uncoupling
AIChE Annual Meeting
Thursday, November 17, 2022 - 5:00pm to 5:15pm
Therefore, the purpose of this study is to investigate SO2 binding on the CuMn2O4 (100) surface employing density functional theory (DFT) and ab initio thermodynamics. SO2 binding was studied at various possible sites with different SO2 molecular orientations. All DFT calculations were performed using the Vienna Ab Initio Simulation Package (VASP). The optimized configurations obtained from the calculations were examined to identify active binding sites and stable adsorption geometries of SO2. Finally, ab initio thermodynamic calculations were performed to relate the DFT-obtained results to experimental reaction conditions. It was found that SO2 binding on the surface is energetically favorable. Furthermore, the thermodynamic calculations show that the SO2-bound CuMn2O4(100) surface is thermodynamically stable at the CLOU operating conditions, which is consistent with the authorsâ previous experimental observations.