Thu. March 7, 1:18 p.m. – 1:30 p.m. CST
M101ABC
Mitigating CO2 emission is crucial in the fight against climate change. Due to low cost, metal oxides and hydroxides are promising sorbents for capturing CO2 through thermal carbonation/calcination cycles. In this study, we employed density functional theory (DFT) to investigate the energy profiles of the carbonation and regeneration processes of SrO and Sr(OH)2. We examined the adsorption reactions of CO2 on both SrO and Sr(OH)2 surfaces. The predicted CO2 adsorption is 164.04 kJ mol-1 on the SrO surface and 56.25 kJ mol-1 on the Sr(OH)2 surface. Preliminary results indicate that the carbonation of SrO is barrierless, whereas the CO2 reaction on the Sr(OH)2 surface follows a bicarbonate pathway with an activation barrier of 100.97 kJ mol-1. Furthermore, the regeneration of SrO from SrCO3 (011) surface is transition-state-free with a reaction energy of 304.5 kJ mol-1. To convert CO2 to economically valuable CO, we also explore the thermodynamic feasibility of the carbon addition during regeneration cycle. This investigation offers valuable mechanistic insights into the process of CO2 capture and conversion by SrO and Sr(OH)2, laying the foundation for its potential application in mitigating greenhouse gas emissions.
Presented By
- Manh Tien Nguyen (National Energy Technology Laboratory)
Density functional theory study of the thermodynamic properties and pathways of SrO and Sr(OH)2 capturing CO2 reactions
Thu. March 7, 1:18 p.m. – 1:30 p.m. CST
M101ABC
Presented By
- Manh Tien Nguyen (National Energy Technology Laboratory)