CO2 sensing characteristics and mechanism for LaCoO3 predicted by density function theory
Journal
Applied Surface Science
Journal Volume
327
Pages
168-173
Date Issued
2015
Author(s)
Abstract
The adsorption properties of CO 2 molecule on the LaCoO 3 (110) surface with one/two O 2 pre-adsorption are studied by density functional theory method. Our calculated results show that the CO 2 molecule acts as an acceptor when it is introduced into the LaCoO 3 (110) surface with one O 2 pre-adsorption. It is inconsistent with the experimental results. It cannot explain the reason why the resistance of p-type perovskite oxide material increase after CO 2 molecule is introduced. For the LaCoO 3 (110) surface with two O 2 pre-adsorption, the role of CO 2 molecule transforms to donor from acceptor. In this mode, the electrons of CO 2 molecule transfer to the LaCoO 3 (110) surface with two O 2 pre-adsorption, resulting in a decrease of hole-carrier concentration and an increase of resistance. The interaction between CO 2 and the LaCoO 3 (110) surface with two O 2 pre-adsorption is responsible for the CO 2 sensing characteristics and mechanism of LaCoO 3 .
SDGs
Type
journal article