کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
67169 | 48468 | 2009 | 8 صفحه PDF | دانلود رایگان |
Hydrogen adsorption on the Fetet1- and Feoct2-terminated Fe3O4(1 1 1) surfaces has been computed at the level of density functional theory. At 2/5 monolayer (ML), the most favored hydrogen adsorption on the Fetet1-terminated surface is homolytic and dissociative on surface O atoms, while other adsorption modes become possible at higher coverages. On the Feoct2-terminated surface at 1/3 ML, hydrogen prefers to adsorb heterolytically and dissociatively on surface Fe and O atoms, while other adsorption modes become in close energy at 2/3 and 1 ML. The Fetet1-terminated surface is more favored than the Feoct2-terminated surface for hydrogen adsorption. The adsorption mechanism has been analyzed on the basis of the calculated local density of state.
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Journal: Journal of Molecular Catalysis A: Chemical - Volume 302, Issues 1–2, 1 April 2009, Pages 129–136