| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Energy Technologies and CO2 Management
|
| Presentation Title |
Effect of Open Metal Sites on Methane Adsorption in Metal-Organic Framework HKUST-1 |
| Author(s) |
Hyo-Sun Jang, Byung-Hyun Kim, Hee Jung Lee, Jae-Hyung Cho |
| On-Site Speaker (Planned) |
Hyo-Sun Jang |
| Abstract Scope |
Methane is a greenhouse gas with a warming potential 28 times higher than carbon dioxide, so should be removed to mitigate global warming. However, the removal or decomposition of methane using catalysts is not trivial due to its structure stability. Recently, methane removal by adsorption using metal-organic frameworks (MOFs) has been proposed. MOFs are porous materials composed of metal ions and organic ligands and exhibit high methane adsorption capacity than other materials. Among MOFs, HKUST-1 shows high methane adsorption capacity, and the capacity increases after activation. During activation, unsaturated binding sites called open metal sites are created. In the previous studies, the open metal sites in HKUST-1 appear to actively adsorb methane, but the detailed mechanism is unclear. Thus, we investigated the effect of the open metal sites on methane adsorption in HKUST-1 by comparing methane diffusion behaviors of the inactivated and activated structures using atomistic simulations and first-principles calculations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Environmental Effects, Computational Materials Science & Engineering, Modeling and Simulation |