Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study
Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study
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DOI：
10.1016/j.apsusc.2017.03.113
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发表时间：
2017-07
影响因子：
6.7
通讯作者：
K. Tada;H. Koga;Akihide Hayashi;Yudai Kondo;T. Kawakami;S. Yamanaka;M. Okumura
中科院分区：
文献类型：
--
作者：
K. Tada;H. Koga;Akihide Hayashi;Yudai Kondo;T. Kawakami;S. Yamanaka;M. Okumura
利用DFT计算，我们研究了卤素对金红石型TiO2（110）与贵金属原子（Au, Ag, Cu， Pt和Pd）相互作用的影响。氟、氯、溴原子占据了TiO2的氧缺陷位点，降低了表面贵金属原子的稳定性。这是因为卤素抑制了电子从tio2向贵金属原子的转移；电子从还原的tio2转移到贵金属原子，稳定了贵金属原子的吸附。相反，碘加强了tio2与某些贵金属原子（Ag和Cu）之间的相互作用。这种稳定是由于掺杂碘的tio2与贵金属原子之间的共价相互作用而发生的。因此，化学硬度可以很好地解释其稳定性。这一结果表明，在tio2表面掺杂碘将是制备高度稳定的贵金属簇的有效方法。
Using DFT calculation, we investigate the effects of halogens on the interactions between rutile TiO2(110) and noble metal atoms (Au, Ag, Cu, Pt, and Pd). Fluorine, chlorine, and bromine atoms occupy the oxygen defect sites of TiO2, decreasing the stability of noble metal atoms on the surface. This decrease occurs because the halogens inhibit electron transfer from TiO2to the noble metal atoms; the electron transfer from reduced TiO2to the noble metal atom stabilizes the noble metal atom adsorption. In contrast, iodine strengthens the interactions between TiO2and some noble metal atoms, namely Ag and Cu. This stabilization occurs because of the covalent interaction between iodine-doped TiO2and the noble metal atom. Therefore, the stabilization is explained well by chemical hardness. This result suggests that iodine-doping of a TiO2surface would be an effective method for the preparation of highly stabilized noble metal clusters.