2012 年 33 巻 6 号 p. 345-350
First-principles studies on TiO2/H2O interfaces, representative photocatalytic systems, are reviewed. First I show our recent first-principles molecular dynamics study on anatase TiO2/H2O interfaces, with emphasis on the difference of calculation techniques and results from those in the previous studies. Then, arguments on water adsorption mode (molecular or dissociative etc.) on TiO2 rutile (110) surface are discussed. Finally, with our recent results, I introduce the difference of surface nanostructure stability between vacuum and aqueous conditions, which is relevant to the difference between dry and wet processes.