First-principles study adsorption properties of CO2 molecule on CaO(100) surfaces
Xiaodong Li, Meimei An, Yuancheng Zhu, Haiyan Ma
Available Online October 2015.
- 10.2991/iwmecs-15.2015.51How to use a DOI?
- Density functional theory, CO2 capture, Adsorption.
The process of stable adsorption of CO2 molecules on CaO (100) surfaces were studied using a periodic slab model by PW91 of generalized gradient approximation (GGA) within the framework of density functional theory (DFT). The results indicated that the surface oxygen atoms (Osurf) are the most active adsorbed sites for adsorb CO2 on the CaO (100) surfaces.
- © 2015, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Xiaodong Li AU - Meimei An AU - Yuancheng Zhu AU - Haiyan Ma PY - 2015/10 DA - 2015/10 TI - First-principles study adsorption properties of CO2 molecule on CaO(100) surfaces BT - Proceedings of the 2015 2nd International Workshop on Materials Engineering and Computer Sciences PB - Atlantis Press SP - 263 EP - 266 SN - 2352-538X UR - https://doi.org/10.2991/iwmecs-15.2015.51 DO - 10.2991/iwmecs-15.2015.51 ID - Li2015/10 ER -