Abstract
Analyses of dielectric spectra and theoretical simulation results demonstrate that the most probable sites for water cluster adsorption are the B-sites at the TiO2/SiO2 (TS) phase boundary regions and the SiOH groups on the SiO2 phase in TS. The amount of water on SiO2 in TS is lower than for pure SiO2 for the same content of water at the TiO2/SiO2 and SiO2 surfaces. The energy necessary for the rotation of a water molecule is a maximum for molecules linked via one electron-donor bond M←OH2 and three hydrogen bonds with other water molecules.
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References
1.
Dewar
M.J.S.
Zoebisch
E.G.
Healy
E.E.
Stewart
J.J.
(1985 ) J. Am. Chem. Soc. 107 , 3902 .
2.
Dunning
T.H.
Hay
P.J.
(1976 ) Modern Theoretical Chemistry , Plenum Press , New York , Chap. 1, p. 1 .
3.
Frisch
M.J.
Trucks
G.W.
Head-Gordon
M.
Gill
P.M.W.
Wong
M.W.
Foresman
J.S.
Johnson
B.G.
Schlegel
H.B.
Robb
M.A.
Replogle
E.S.
Gomperts
R.
Andres
J.L.
Raghavachari
K.
Binkley
J.S.
Gonzalez
C.
Martin
R.L.
Fox
D.J.
Defress
D.J.
Baker
J.
Stewart
J.J.P.
Pople
J.A.
(1992 ) Gaussian 92, Revision G.3 , Gaussian Inc. , Pittsburgh, PA .
4.
Grebenyuk
A.G.
Zaets
V.A.
Gorlov
Yu.I.
(1991 ) Ext. Abs. Int. Conf. Oxide Surf. Chem. React. Mech. , Kiev , 12–19 Sept., p. 197 .
5.
Grechko
L.G.
Zarko
V.I.
Motrich
V.V.
(1993 ) React. Kinet. Catal. Lett. 50 , 183 .
6.
Gun'ko
V.M.
(1993 ) React. Kinet. Catal. Lett. 50 , 97 .
7.
Gun'ko
V.M.
Zarko
V.I.
Turov
V.V.
Voronin
E.F.
Tischenko
V.A.
Chuiko
A.A.
(1995 ) Langmuir 11 , 2115 .
8.
Hay
P.J.
Wadt
W.R.
(1985a ) J. Chem. Phys. 82 , 270 .
9.
Hay
P.J.
Wadt
W.R.
(1985b ) J. Chem. Phys. 82 , 299 .
10.
Tumanov
A.A.
Zarko
V.I.
Kozub
G.M.
Chuiko
A.A.
(1993 ) Poverkhn. Yavleniya Polim . 115 .
11.
Voronin
E.F.
Zarko
V.I.
Kozub
G.M.
Pakhlov
E.M.
(1993 ) Zh. Fiz. Khim. 67 , 2082 .
12.
Wadt
W.R.
Hay
P.J.
(1985 ) J. Chem. Phys. 82 , 284 .
13.
Zatsepina
G.N.
(1987 ) Physical Properties and Structure of Water , Nauka , Moscow .