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January 26th, 2010

First-Principles Calculation and Proton Transfer in TiO2-Modified Porous Glass

Published on January 26th, 2010 | By: pwray@ceramics.org

Volume 93 Issue 1, Pages 127 – 131


Takanobu Araki, Yusuke Daiko, Atsushi Mineshige, Masafumi Kobune, Noriaki Toyoda, Isao Yamada, Tetsuo Yazawa
Published Online: Oct 23 2009 10:27AM
DOI: 10.1111/j.1551-2916.2009.03381.x


Porous glasses (PGs) with 4 nm in diameter pores were prepared utilizing a spinodal-type phase separation of Na2O-B2O3-SiO2 glass, and their surface was modified using titanium tetraisopropoxide. Fourier transform infrared measurements revealed that the absorbance for strong hydrogen-bonding OH groups increased after the modification. Bond overlap population (BOP), which is directly related to the strength of the covalent bond, between O and H of OH groups were calculated using density functional theory and first-principles calculations. BOPs decreased by the introduction of Ti atoms on pores. The proton conductivity at 80°C and 90% relative humidity of the titania-modified PG was about five times higher than that of unmodified PG.


Online Access to Journal of the American Ceramic Society

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