Ethanol Diffusion on Rutile TiO2(110) Mediated by H Adatoms.
Ethanol Diffusion on Rutile TiO2(110) Mediated by H Adatoms.
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DOI：
10.1021/jz201616z
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发表时间：
2012-01
期刊：
影响因子：
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通讯作者：
P. Huo;J. O. Hansen;U. Martinez;E. Lira;R. Streber;Yinying Wei;E. Lægsgaard;B. Hammer;S. Wendt-S.-W
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文献类型：
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作者：
P. Huo;J. O. Hansen;U. Martinez;E. Lira;R. Streber;Yinying Wei;E. Lægsgaard;B. Hammer;S. Wendt-S.-W
采用高分辨扫描隧道显微镜（STM）和密度泛函理论（DFT）研究了乙醇在金红石型TiO 2（110）-（1 × 1）上的扩散行为。在200 K时记录的时间推移的STM图像显示，平行和垂直于表面Ti原子行的乙醇分子的扩散。乙醇分子的扩散垂直于表面Ti原子的行被认为是介导的H adatoms在桥键合的O（OBr）原子的行类似于以前的结果为水单体。相比之下，氢吸附原子的扩散通过钛行，介导的乙醇分子，只观察到非常罕见的，完全氢化的TiO 2（110）表面上。讨论了H吸附原子跨Ti行扩散的可能原因，并与H吸附原子跨Ti行扩散的可能原因进行了比较。
We have studied the diffusion of ethanol on rutile TiO2(110)-(1 × 1) by high-resolution scanning tunneling microscopy (STM) measurements and density functional theory (DFT) calculations. Time-lapsed STM images recorded at ∼200 K revealed the diffusion of ethanol molecules both parallel and perpendicular to the rows of surface Ti atoms. The diffusion of ethanol molecules perpendicular to the rows of surface Ti atoms was found to be mediated by H adatoms in the rows of bridge-bonded O (Obr) atoms similarly to previous results obtained for water monomers. In contrast, the diffusion of H adatoms across the Ti rows, mediated by ethanol molecules, was observed only very rarely and exclusively on fully hydrogenated TiO2(110) surfaces. Possible reasons why the diffusion of H adatoms across the Ti rows mediated by ethanol molecules occurs less frequently than the cross-row diffusion of ethanol molecules mediated by H adatoms are discussed.