CO分子在不同类型Al<sub>2</sub>O<sub>3</sub>表面的吸附构型和电子结构

引用本文: 臧丽莉, 胡建明, 孙玉, 金华, 朱佳, 李奕, 黄昕, 章永凡. CO分子在不同类型Al₂O₃表面的吸附构型和电子结构[J]. 物理化学学报, 2011, 27(10): 2311-2318. doi: 10.3866/PKU.WHXB20110920 shu

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

CO分子在不同类型Al₂O₃表面的吸附构型和电子结构

臧丽莉 ^1, ,
胡建明 ^2, ,
孙玉 ^1, ,
金华 ^1, ,
朱佳 ^1, ,
李奕 ^1,3, ,
黄昕 ^1, ,
章永凡 ^1,3,

基金项目:
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)

摘要: 采用基于赝势平面波基组的密度泛函理论方法对CO 分子在α-Al₂O₃(0001)以及γ-Al₂O₃ 的(100)、(110C)、(110D)表面上的吸附构型和电子结构进行系统研究. 计算结果表明, CO倾向于选取C端吸附在表层Al原子上, 并主要通过其5σ轨道与表面发生作用, 吸附后部分电子从CO转移到底物, 导致各Al₂O₃表面功函均发生不同程度的下降. 与气相相比, 吸附后CO分子的C―O伸缩振动频率均发生蓝移. 通过对比CO在各表面上的吸附情况, 可以看出CO可作为检测Al₂O₃不同类型表面活性中心的有效探针分子.

关键词:

Al₂O₃表面
/ CO分子
/ 吸附
/ 电子结构

English

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

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: 08 April 2011
Available Online: 27 September 2011
Fund Project:
国家自然科学基金(20773024, 21073035, 21071031)

福建省自然科学基金(2008J0151)

福州大学科技发展基金(2008-XQ-07)资助

Abstract: 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.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

CO分子在不同类型Al₂O₃表面的吸附构型和电子结构

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

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