First-principles study adsorption properties of CO2 molecule on CaO(100) surfaces

DOI

10.2991/iwmecs-15.2015.51How to use a DOI?

Keywords

Density functional theory, CO2 capture, Adsorption.

Abstract

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.

Copyright

© 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/).

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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  -