Research output: Contribution to journal › Article
Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes. / Bandura, Andrei V.; Kuruch, Dmitry D.; Evarestov, Robert A.
In: Chemphyschem : a European journal of chemical physics and physical chemistry, Vol. 16, No. 10, 2015.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes
AU - Bandura, Andrei V.
AU - Kuruch, Dmitry D.
AU - Evarestov, Robert A.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
U2 - 10.1002/cphc.201500267
DO - 10.1002/cphc.201500267
M3 - Article
VL - 16
JO - Chemphyschem : a European journal of chemical physics and physical chemistry
JF - Chemphyschem : a European journal of chemical physics and physical chemistry
SN - 1439-4235
IS - 10
ER -
ID: 3940604