کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
64390 | 48338 | 2009 | 7 صفحه PDF | دانلود رایگان |
Water adsorption on the Fetet1-terminated and Feoct2-terminated surfaces of Fe3O4(111) has been calculated at the level of density functional theory (GGA/PBE). On the Fetet1-terminated surface at 1/5 monolayer (ML), the molecular adsorption mode with a hydrogen bond and the heterolytically dissociative mode show the highest stability, whereas the hydronium-ion-like structure OH3+-OH becomes possible at 2/5 ML, followed by the hydrogen-bonded water aggregate. These results agree well with the available experimental observations. For Feoct2-terminated surface, the molecular water prefers to adsorb on the surface Feoct2 atom at 1/6 ML, whereas other adsorption modes become possible and may coexist at 1/3 ML. The Fetet1-terminated surface is more favorable than the Feoct2-terminated surface for water adsorption. The adsorption mechanism has been analyzed on the basis of the calculated local density of state.
Journal: Journal of Fuel Chemistry and Technology - Volume 37, Issue 4, August 2009, Pages 506-512