Interactions of hydrogen with CeO2

Citation
K. Sohlberg et al., Interactions of hydrogen with CeO2, J AM CHEM S, 123(27), 2001, pp. 6609-6611
Citations number
28
Categorie Soggetti
Chemistry & Analysis",Chemistry
Journal title
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
ISSN journal
00027863 → ACNP
Volume
123
Issue
27
Year of publication
2001
Pages
6609 - 6611
Database
ISI
SICI code
0002-7863(20010711)123:27<6609:IOHWC>2.0.ZU;2-X
Abstract
The interactions of hydrogen with ceria have been the subject of several ex perimental studies, but whether hydrogen atoms enter the bulk or are merely chemisorbed on the surfaces is disputed. We combine first-principles calcu lations with thermodynamic arguments and conclude that the uptake of small amounts of hydrogen by ceria is spontaneous below 665 K. The calculations a lso predict that hydrogen atoms within the bulk form hydroxyl groups and sl ightly expand the lattice. The predicted hydrogen content, OH vibrational f requency, and ceria lattice expansion upon hydrogen uptake are consistent w ith available data.