Abstract
We present density functional calculations of interacting with the (101) and (001) surfaces of anatase at various coverages . On the (101) surface, nondissociative molecular adsorption at fivefold coordinated Ti sites is favored at both low and monolayer coverage. On the (001) surface, for , is adsorbed dissociatively, with an adsorption energy . At , can be adsorbed molecularly ( ), but a state with half of the adsorbed dissociatively and the other half H bonded in a “second layer” is energetically more favorable. These results are discussed in the context of the available experimental information.
- Received 4 May 1998
DOI:https://doi.org/10.1103/PhysRevLett.81.2954
©1998 American Physical Society