Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5384356 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠H2 reacts with ZrO2 leading to ZrO plus water elimination. ⺠Two pathways are found to be competitive, both involve a spin inversion. ⺠Hydride/hydroxyl containing species is the most stable intermediate. ⺠Zr(OH)2 is a stable intermediate and corresponds to a reduced zirconium site. ⺠Singlet and triplet states are found to be close in energy in reduced structures.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Olga Syzgantseva, Monica Calatayud, Christian Minot,