Title of article
First-principles study of O2 adsorption on the LaFeO3 (0 1 0) surface
Author/Authors
Liu، نويسنده , , Xing and Hu، نويسنده , , Jifan and Cheng، نويسنده , , Bin and Qin، نويسنده , , Hongwei and Zhao، نويسنده , , Ming and Yang، نويسنده , , Chuanlu Yang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
7
From page
520
To page
526
Abstract
The adsorption of O2 on LaFeO3 (0 1 0) surface is studied with first-principles calculation based on density functional theory. Calculations for LaFeO3 (0 1 0) surface show that the surface states are near Fermi energy level and mainly caused by Fe 3d orbital. Calculations for O2 adsorption predict that Fe ion site is most favorable for molecular oxygen adsorption, and the side-on adsorption mode is more stable than end-on one, while the end-on adsorption molecular oxygen is easily excited than side-on one. The bonding mechanism of O2 adsorption on the Fe ions is also studied.
Keywords
perovskites , density functional theory (DFT) , surface structure , oxygen adsorption
Journal title
Sensors and Actuators B: Chemical
Serial Year
2009
Journal title
Sensors and Actuators B: Chemical
Record number
1437537
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