The Role of Surface and Subsurface Point Defects for Chemical Model Studies on TiO2: A First-Principles Theoretical Study of Formaldehyde Bonding on Rutile TiO2(110)
Publication information:
Haubrich J, Kaxiras E, Friend C. The Role of Surface and Subsurface Point Defects for Chemical Model Studies on TiO2: A First-Principles Theoretical Study of Formaldehyde Bonding on Rutile TiO2(110). Chemistry-a European Journal. 2011;17:4496–4506.
Abstract
... Cynthia M. Friend (cfriend@deas.harvard.edu ... I. Stoichiometric TiO 2 (110): Two configurations with very similar energies were identified for an η 1 -top geometry, in which the O of the H 2 C O is bound to a five-coordinate Ti ion (“Ti 5c ”) on a stoichiometric TiO 2 (110) slab (Table ...