Vacancy-assisted diffusion of alkoxy species on rutile TiO2(110).
Vacancy-assisted diffusion of alkoxy species on rutile TiO2(110).
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DOI：
10.1103/physrevlett.101.156103
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发表时间：
2008-10
影响因子：
8.6
通讯作者：
Zhenrong Zhang;R. Rousseau;Jinlong Gong;Shao‐Chun Li;B. D. Kay;Q. Ge;Z. Dohnálek
中科院分区：
文献类型：
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作者：
Zhenrong Zhang;R. Rousseau;Jinlong Gong;Shao‐Chun Li;B. D. Kay;Q. Ge;Z. Dohnálek
用扫描隧道显微镜和密度泛函理论模拟方法研究了醇类化合物在TiO2110表面上的桥键氧空位(BBO(V)‘S)上解离形成的烷氧基物种的扩散.在高温下(或=400K)，连续的等温扫描隧道显微镜图像表明，流动的BBO(V)’S通过提供含烷基的BBO原子扩散到内部的空间来调节烷氧基物种的扩散.模拟进一步支持了实验结果，发现BBO(V)扩散是整个扩散机制中的限速步骤.
Using scanning tunneling microscopy (STM) and density functional theory simulations, we have studied the diffusion of alkoxy species formed by the dissociation of alcohols on bridge-bonded oxygen (BBO) vacancies (BBO(V)'s) on TiO2(110). At elevated temperatures (>or=400 K) the sequential isothermal STM images show that mobile BBO(V)'s mediate the diffusion of alkoxy species by providing space for alkyl-group-bearing BBO atom to diffuse into. The experimental findings are further supported by simulations that find that BBO(V) diffusion is the rate limiting step in the overall diffusion mechanism.