کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
61727 | 47601 | 2011 | 10 صفحه PDF | دانلود رایگان |

Density functional theory (DFT) calculations indicate that boron atoms are thermodynamically stable at step, p4g clock, and subsurface sites of a Co catalyst under Fischer–Tropsch synthesis (FTS) conditions. Moreover, the presence of boron at step and clock sites is calculated to destabilize the adsorption of carbon atoms at neighboring sites by +160 and +108 kJ/mol, respectively. The calculations hence suggest that boron promotion can selectively block the deposition, nucleation, and growth of resilient carbon species. To experimentally evaluate this concept, the deactivation of a 20 wt.% Co/γ-Al2O3 catalyst promoted with 0.5 wt.% boron was studied for 200 h during FTS at 240 °C and 20 bar. Boron promotion was found to reduce the deactivation rate more than six-fold, without affecting the initial activity or selectivity. Characterization with X-ray photoelectron spectroscopy (XPS) and temperature-programmed hydrogenation (TPH) confirms that boron promotion reduces the deposition of resilient carbon species.
Boron promotion enhances the stability of Co/γ-Al2O3 catalysts during Fischer–Tropsch synthesis. Density functional theory shows that boron is stable near step sites and reduces carbon stability by 160 kJ/mol.Figure optionsDownload high-quality image (139 K)Download as PowerPoint slideHighlights
► DFT shows that boron atoms are stable at near-edge sites of a Co catalyst.
► Near-edge boron destabilizes nucleation and growth of resilient carbon.
► Boron reduces deactivation of a Co FTS catalyst six-fold, without affecting activity.
Journal: Journal of Catalysis - Volume 280, Issue 1, 16 May 2011, Pages 50–59