Deposition of Nonstoichiometric Tritungsten Oxides on the TiO2(110) Surface: A Possible Way to Stabilize the Unstable Clusters in the Gas Phase
Deposition of Nonstoichiometric Tritungsten Oxides on the TiO2(110) Surface: A Possible Way to Stabilize the Unstable Clusters in the Gas Phase
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DOI：
10.1021/jp201094a
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发表时间：
2011-07
影响因子：
3.7
通讯作者：
Jia Zhu;H. Jin;L. Zang;Yi Li;Yongfan Zhang;K. Ding;Xin Huang;Lixin Ning;Wenkai Chen
中科院分区：
文献类型：
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作者：
Jia Zhu;H. Jin;L. Zang;Yi Li;Yongfan Zhang;K. Ding;Xin Huang;Lixin Ning;Wenkai Chen
用第一性原理密度泛函理论（DFT）研究了一系列非化学计量比三钨氧化物团簇W3 On（n = 7，8，10）在TiO_2（110）表面的沉积.基于从头算分子动力学模拟和热力学分析，对W_3On/TiO_2（110）体系的各种可能构型进行了研究.沉积后的W3 On团簇，费米能级的位置是敏感的化学计量的团簇。这是由于从缺氧的W3 On簇（n 9）发生的明显的电荷转移。我们的研究结果清楚地表明，具有不同化学计量组成的簇的沉积提供了一个机会，以控制支持的性质，包括导电性，表面功函数，和催化性能在足够的范围内。此外，我们的研究结果表明，…
A series of nonstoichiometric tritungsten oxide clusters W3On (n = 7, 8, 10) deposited on the TiO2(110) surface have been investigated by using first-principles DFT calculations. Various possible configurations have been considered for each W3On/TiO2(110) system, based upon ab initio molecular dynamics simulations and thermodynamical analyses. After deposition of the W3On cluster, the position of the Fermi level is sensitive to the stoichiometry of the cluster. This is due to the obvious charge transfer occurring from the oxygen-deficient W3On cluster (n 9). Our results clearly indicate that the deposition of clusters with different stoichiometric compositions offers an opportunity to control the properties of the support, including the conductivity, the surface work function, and the catalytic performance over a sufficient range. In addition, our results show tha...