Surface stress of water adsorbed TiO_2 surfaces

摘要

The stress on TiO_2 (110) and (100) surfaces with four types of adsorbent: (ⅰ) molecularly adsorbed water, (ⅱ) dissociatively adsorbed water, (ⅲ) dissociatively adsorbed water at an oxygen vacancy, and (ⅳ) adsorbed hydrogen was investigated in the framework of density functional theory using a slab model. The calculations were intended to rationalize the change in dynamic hardness and the effect of artificially introduced stress that occurs in experimentally photoinduced hydrophilicity.