| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technologies and CO2 Management Symposium
|
| Presentation Title |
Molecular Dynamics Simulation of CO2 Absorption Behavior in Hydrotalcite and its Derived Oxides |
| Author(s) |
Hao Zhang |
| On-Site Speaker (Planned) |
Hao Zhang |
| Abstract Scope |
Hydrotalcite (or LDHs) derived materials are considered to be promising candidates for solid sorbents for CO2 capture at intermediate temperatures. Using molecular dynamics (MD) simulation, we investigated the atomistic structures of monocarboxylic acid intercalated LDHs. The replacement of carbonate anions by stearate anions and the presence of water molecules could greatly increase the basal spacing. Further, we investigated CO2 adsorption behavior on amorphous layered double oxides (LDOs) derived from LDHs at elevated temperatures. The MD simulation of structure evolution upon heating agreed well with experimental results. The simulation results also showed that CO2 dynamic residence time on LDOs was sensitive to the Mg/Al ratio and the average amount of residence time of CO2 on surface of LDOs reached maximum when the Mg/Al ratio was 3. Examination of the binding between CO2 and mixed oxides revealed that both magnesium and oxygen in amorphous LDOs contributed to CO2 adsorption. |
| Proceedings Inclusion? |
Planned: |