Article ID Journal Published Year Pages File Type
5384356 Chemical Physics Letters 2011 6 Pages PDF
Abstract
► H2 reacts with ZrO2 leading to ZrO plus water elimination. ► Two pathways are found to be competitive, both involve a spin inversion. ► Hydride/hydroxyl containing species is the most stable intermediate. ► Zr(OH)2 is a stable intermediate and corresponds to a reduced zirconium site. ► 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
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