Citation: ZANG Li-Li, HU Jian-Ming, SUN Yu, JIN Hua, ZHU Jia, LI Yi, HUANG Xin, ZHANG Yong-Fan. Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al₂O₃ Surfaces[J]. Acta Physico-Chimica Sinica, ;2011, 27(10): 2311-2318. doi: 10.3866/PKU.WHXB20110920 shu

Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al₂O₃ Surfaces

ZANG Li-Li ¹ ,
HU Jian-Ming ² ,
SUN Yu ¹ ,
JIN Hua ¹ ,
ZHU Jia ¹ ,
LI Yi ^1,3 ,
HUANG Xin ¹ ,
ZHANG Yong-Fan ^1,3,

1.
1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, P. R. China;
2. Fuzhou Command Academy, the Chinese People's Armed Police Force, Fuzhou 350002, P. R. China;
3. State Key Laboratory Breeding Base of Photocatalysis, Fuzhou 350002, P. R. China

Received Date: 8 April 2011
Available Online: 14 July 2011
Fund Project: 国家自然科学基金(20773024, 21073035, 21071031) (20773024, 21073035, 21071031) 福建省自然科学基金(2008J0151) (2008J0151)福州大学科技发展基金(2008-XQ-07)资助 (2008-XQ-07)

Periodic density functional theory calculations using pseudopotential plane-waves were performed systematically to investigate the surface relaxation of different Al₂O₃ surfaces including α-Al₂O₃ (0001) and γ-Al₂O₃ (110), (110C), and (110D) surfaces, as well as the adsorption of CO molecules on these surfaces. Our calculated results indicate that the CO molecules tend to adsorb perpendicularly on the Al atoms at the surface through carbon atoms and interactions were observed between the CO 5σ state and the substrate. After adsorption, some electrons transferred from the CO molecules to the surface and accordingly the surface work functions of the different Al₂O₃ surfaces decreased. The adsorption results in small perturbations of the C ― O bond length and the corresponding C ― O stretching frequency was blue-shifted in all the adsorption structures. By examining the results of the CO adsorption on the different surfaces, it is clear that CO can be used as an effective probe molecule to distinguish the active adsorption sites on the different Al₂O₃ surfaces.
- Al₂O₃ surface,
- CO molecule,
- Adsorption,
- Electronic structure
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Geometry and Electronic Structure of the Adsorption of CO Molecules on Different Al₂O₃ Surfaces