(654d) DFT Study of H2s Binding on Cu2o Oxygen Carrier for Chemical Looping with Oxygen Uncoupling (CLOU)
AIChE Annual Meeting
Thursday, November 17, 2022 - 4:30pm to 4:45pm
To gain a better understanding of the interaction of sulfur species with the oxygen carrier material, theoretical studies employing density functional theory (DFT) with the Vienna ab Initio Simulation Package (VASP) and ab initiothermodynamics calculations were carried out for a Cu-based oxygen carrier. Cu2O (111) surface was selected to represent the reduced state of the oxygen carrier after it was exposed to the fuel. Binding and dissociation of H2S at various sites on the Cu2O (111) surface were studied. In order to simulate the CLOU reactor environment, flue gas species such as H2O and CO2 were included as co-adsorbents on the surface at various surface coverages. Density of state calculations provided further quantum-based insight regarding the electronic adsorbent-surface interactions. Thermodynamic approximations relevant to experimental CLOU conditions were also carried out for H2S on Cu2O (111) at varying partial pressures and temperatures.