Structure and energetics of water adsorbed at TiO2 anatase (101) and (001) surfaces
Structure and energetics of water adsorbed at TiO2 anatase (101) and (001) surfaces
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DOI：
10.1103/physrevlett.81.2954
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发表时间：
1998-10-05
影响因子：
8.6
通讯作者：
Gratzel, M
中科院分区：
文献类型：
--
作者：
Vittadini, A;Selloni, A;Gratzel, M
我们提出了 H2O 在不同覆盖度 θ 下与 TiO2 锐钛矿的 (101) 和 (001) 表面相互作用的密度泛函计算。在（101）表面上，在低覆盖率和单层覆盖率下，五重配位 Ti 位点处的非解离分子吸附都受到青睐。在 (001) 表面上，当 θ 小于或等于 0.5 时，H2O 被解离吸附，吸附能 Delta H-H,H-OH 类似于 1.6 eV。在 theta = 1 时，H2O 可以被分子吸附（Delta H-H2O = 0.82 eV/分子），但一半 H2O 解离吸附，另一半 H 键合在“第二层”的状态在能量上更有利。这些结果是在现有实验信息的背景下讨论的。
We present density functional calculations of H2O interacting with the (101) and (001)surfaces of TiO2 anatase at various coverages theta. On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for theta less than or equal to 0.5, H2O is adsorbed dissociatively, with an adsorption energy Delta H-H,H-OH similar to 1.6 eV. At theta = 1, H2O can be adsorbed molecularly (Delta H-H2O = 0.82 eV/molecule), but a state with half of the H2O adsorbed dissociatively and the other half H bonded in a "second layer" is energetically more favorable. These results are discussed in the context of the available experimental information.