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


  • B. Dunn—contributing editor

†Author to whom correspondence should be addressed. e-mail:


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.