Title of article
Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study
Author/Authors
Sun، نويسنده , , Lihui and Hu، نويسنده , , Jifan and Zhang، نويسنده , , Ling and Gao، نويسنده , , Feng and Zhang، نويسنده , , Yongjia and Qin، نويسنده , , Hongwei، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 2011
Pages
4
From page
1278
To page
1281
Abstract
The adsorption of CO molecule on the O2 pre-adsorbed LaFeO3 (0 1 0) surface has been investigated using a density functional theory calculation. The calculated results show that the most appropriate reaction occurs between the CO and the pre-adsorbed O2. After CO adsorption, the bonding mechanism between Fe site and the pre-adsorbed O2 is not modified, and the HOMO–LUMO energy gap of the M1 mode is narrowed, which is caused by the redistribution of electron density in the surface.
Keywords
Density functional theory , LaFeO3 (0 1 0) surface , adsorption energy , Gas-sensing , The HOMO–LUMO energy gap
Journal title
Current Applied Physics
Serial Year
2011
Journal title
Current Applied Physics
Record number
1788445
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