Unique adsorption behaviors of carboxylic acids at rutile TiO 2 (110)

摘要: Abstract The coverage-dependent adsorption behavior of acetic acid (CH 3 COOH) on rutile TiO 2 (110) was investigated by means density functional theory (DFT) calculations, corrected on-site Coulomb corrections and long-range dispersion interactions. p(2 × 1) c(2 × 2) domains dissociatively adsorbed under different coverages have been studied in detail regarding their structural energetic properties. Adsorptions formic (HCOOH) carbonic (H CO ) were also considered for better understanding the behaviors carboxylic acids. Our calculation results show that acids prefer to adsorb bridging bidentate configuration, it induces significant surface relaxation at site, which affects other atoms nearby. Interestingly, we shown such adsorption-induced relaxations still maintain bond symmetries Ti cations within domain while they are drastically broken domain, giving rise unstable surface. This work not only explains long-lasting puzzle preferable occurrence (110), proposes a novel scheme metal oxide surfaces may follow when involved processes like functionalization self-assembly.