金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO<sub>2</sub>(110)完整表面上的覆盖度效应

引用本文: 赵伟娜, 林华香, 李奕, 章永凡, 黄昕, 陈文凯. 金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO₂(110)完整表面上的覆盖度效应[J]. 物理化学学报, 2012, 28(08): 1861-1868. doi: 10.3866/PKU.WHXB201205214 shu

Citation: ZHAO Wei-Na, LIN Hua-Xiang, LI Yi, ZHANG Yong-Fan, HUANG Xin, CHEN Wen-Kai. Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO₂(110) Surface[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1861-1868. doi: 10.3866/PKU.WHXB201205214 shu

金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO₂(110)完整表面上的覆盖度效应

赵伟娜 ^1, ,
林华香 ^2, ,
李奕 ^1, ,
章永凡 ^1, ,
黄昕 ^1, ,
陈文凯 ^1,2,

基金项目:
国家自然科学基金(90922022) (90922022)

华中科技大学煤燃烧国家重点实验室开放基金(FSKLCC1110)资助项目 (FSKLCC1110)

摘要:

采用自旋极化密度泛函和广义梯度近似的方法并结合周期平板模型, 探讨了不同覆盖度(θ)下双金属簇X (X=Pt-Au, Au-Au)在(3×2)TiO₂(110)完整表面上的吸附行为. 另外, 在本文给出的所有覆盖度模式下(θ= 1/6-1 ML), 我们仅研究其基态构型. 计算结果表明: 当θ<1/2 ML时, 金属簇X在TiO₂(110)表面上吸附能随覆盖度的增加而增加; 当θ>1/2 ML时, 除了饱和覆盖度下, 吸附能随覆盖度的增加而减小; 当θ=1/2 ML时, 吸附能最大. 即使Pt-Au/TiO₂体系的吸附能比Au-Au/TiO₂体系的小, 但相对于Au-Au 簇, Pt-Au 簇更容易在TiO₂(110)表面上形成双金属单分子层. 在半覆盖和全覆盖下, X簇的峰与TiO₂的峰在-3.0 eV到费米能级之间产生明显重叠, 表明簇与底物之间存在化学作用. 且当覆盖度小时, X-TiO₂相互作用是成簇的主要因素; 随着覆盖度的增大, X-X原子间相互作用就逐渐变成了成簇的主要动力.

关键词:

English

Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO₂(110) Surface

1.
1. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350116, P. R. China;
2. Fujian Provincial Key Laboratory of Photocatalysis-State Key Laboratory Breeding Base, Fuzhou University, Fuzhou 350002, Fujian, P. R. China
Received Date: 20 March 2012
Available Online: 10 July 2012
Fund Project:
国家自然科学基金(90922022)

华中科技大学煤燃烧国家重点实验室开放基金(FSKLCC1110)资助项目

Abstract:

Based on spin-polarized density functional theory and generalized gradient approximation (DFT-GGA) calculations, the coverage-dependent adsorption of X bimetallic clusters (X=Pt-Au, Au-Au) on the (3 × 2) TiO₂(110) surface has been investigated utilizing periodic supercell models in the absence of oxygen vacancy sites. Only the ground-state structures corresponding to the given coverage patterns (θ= 1/6-1 ML) for X clusters are discussed in this work. The unambiguous results reveal that the adsorption energies increase with coverage up to 1/2 ML and then decrease except for when saturated coverage is reached. According to the interaction with X clusters, it is more feasible at all coverage levels to create a monolayer film of Pt-Au bimetallic clusters on the TiO₂(110) surface than it is to create a monolayer of Au- Au clusters, even though the adsorption energy of the Pt-Au/TiO₂ adsorption system is smaller in comparison with that of the Au-Au/TiO₂ system. Importantly, especially for the half and saturated coverages, there is a broadening of X peaks overlapping with the TiO₂ state ranging from -3.0 eV to the Fermi level, suggesting a strong interaction between the surface and bimetallic cluster. Also of particular interest is the adsorptive mechanism where the X-TiO₂ interaction is the main driving force at the initial stage of the adsorption process, whereas the X-X interaction controls the process as the coverage increases.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO₂(110)完整表面上的覆盖度效应

English

Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO₂(110) Surface

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

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CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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中国化学会秘书处

金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO2(110)完整表面上的覆盖度效应

English

Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO2(110) Surface

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

金属簇X (X=Pt-Au, Au-Au)负载在(3×2) TiO₂(110)完整表面上的覆盖度效应

Coverage-Dependent Adsorption of X Clusters (X=Pt-Au, Au-Au) on the Defect-Free (3×2) TiO₂(110) Surface

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