Bandura Andrei V, Kuruch Dmitry D, Evarestov Robert A
Quantum Chemistry Department, Saint-Petersburg State University, Universitetsky Prosp. 26, Petergof, St. Petersburg, 198504 (Russia).
Chemphyschem. 2015 Jul 20;16(10):2192-8. doi: 10.1002/cphc.201500267. Epub 2015 May 25.
We have studied the adsorption of water molecules on the inner and outer surfaces of nanotubes generated by rolling (001) layers of SrTiO3 cubic crystals. The stability and the atomic and electronic structures of the adsorbed layers are determined by using hybrid density functional theory. The absorption energy and the preferred adsorbate structure are essentially governed by the nature of the surface of the nanotube. Dissociative adsorption prevails on the outer nanotube surfaces. The stability of the adsorbed layers on the inner surfaces is related to the possibility of the formation of hydrogen bonds between water molecules and surface oxygen atoms, and depends on the surface curvature. The presence of water molecules on the inner surface of the nanotubes leads to an increase of the electronic band gap. Externally TiO2 -terminated nanotubes could be used for the photocatalytic decomposition of water by ultraviolet radiation.
我们研究了通过轧制SrTiO₃立方晶体的(001)层所产生的纳米管内外表面上水分子的吸附情况。利用杂化密度泛函理论确定了吸附层的稳定性以及原子和电子结构。吸附能和优选的吸附质结构主要由纳米管表面的性质决定。解离吸附在纳米管外表面占主导。内表面上吸附层的稳定性与水分子和表面氧原子之间形成氢键的可能性有关，并取决于表面曲率。纳米管内表面上水分子的存在导致电子带隙增大。外部TiO₂封端的纳米管可用于通过紫外线辐射对水进行光催化分解。
