Surface stress of water adsorbed TiO2 surfaces

摘要

The stress on TiO2 (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.