[20a-E319-1~7] 6.5 Surface Physics, Vacuum

[20a-E319-2] Theory on H atom and polaron codiffusion around photocatalyst TiO₂ surfaces

〇Koichi Kato¹, Naoki Nagatsuka¹, Katsuyuki Fukutani¹ (1.Univ. Tokyo, IIS)

Keywords:catalyst, TiO2, hydrogen

Althouh TiO2 generates hydrogens and oxygens from water through oxidation-reduction reactions, and has been intensively studied as a model material for catalysts, anatase and rutile of the same chemical composition have quite different characteristics as catalysts. Based on the first-principles calculations, these materials have a large difference in electronic structures when H atoms are sdsorbed, have also a difference in polarons generated around the H atoms. H atoms and polarons have been clarified to migrate together, indicating a remarkable difference in H atom diffusions.