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Adsorption of CO2 and O2 on SiC nanosheet: Density functional theory study

Author:
Shi, Changmin   Chen, Yanping   Qin, Hongwei   Li, Ling   Hu, Jifan  


Journal:
Chemical Physics Letters


Issue Date:
2015


Abstract(summary):

Highlights

SiC nanosheet is a good adsorbent for CO2.

CO2 acts as an acceptor and obtains electrons from SiC nanosheet.

Pre-adsorption O2 hinders the electrons transfer from SiC nanosheet to CO2.

Abstract

The adsorption properties of CO2 and O2 on SiC nanosheets were fully investigated using the density functional theory method. CO2 molecule always acted as an acceptor regardless the existence of pre-adsorbed O2 on SiC nanosheet surface and attracted electrons from its surface. Theoretical results implied that SiC nanosheet was a good adsorbent of CO2 molecule. Pre-adsorbed O2 attracted electrons from SiC nanosheet and resulted in less electrons transferred to CO2 molecule from SiC nanosheet.

Graphical abstract



Page:
23-28


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