The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO2 Surfaces
The Role of Hydrogen on the Adsorption Behavior of Carboxylic Acid on TiO2 Surfaces
复制标题
DOI：
10.1021/jp500507a
复制
发表时间：
2014-05-22
影响因子：
3.7
通讯作者：
Mueller, Stefan
中科院分区：
文献类型：
--
作者：
Heckel, Wolfgang;Elsner, Beatrix A. M.;Mueller, Stefan
在这项工作中，我们提出的结合能的乙酸在金红石型TiO 2的（110），（100）和（011）表面计算与两个密度泛函理论（DFT）交换相关泛函PBE和PBESol。它示出的结合能的影响，在这种情况下，轻微减少所有三个表面，通过预吸附的氢。此外，我们测试了基于密度泛函的紧束缚（DFTB）方法应用于这些吸附物系统的性能。电子态密度的分析表明，DFTB提供了定性的DFT计算的结果，只要费米能级保持在带隙内。
In this work, we present binding energies of acetic acid on the (110), (100), and (011) surfaces of rutile TiO2 calculated with the two density functional theory (DFT) exchange-correlation functionals PBE and PBEsol. It is shown that the binding energies can be influenced, in this case slightly reduced for all three surfaces, via preadsorption of hydrogen. Additionally, we tested the performance of the density-functional based tight-binding (DFTB) method applied to these adsorbate systems. Analysis of the electronic density of states shows that DFTB provides qualitatively comparable results to DFT calculations as long as the Fermi energy level remains within the band gap.