Issue 14, 2017

First-principles study of structure sensitivity of chain growth and selectivity in Fischer–Tropsch synthesis using HCP cobalt catalysts

Abstract

Structure sensitivity on chain growth and selectivity in cobalt catalyzed Fischer–Tropsch synthesis (FTS) were studied by density functional theory (DFT) calculations. It is found that at a lower CO coverage, chain growth tends to proceed via a CO insertion mechanism on close-packed Co (0001) and stepped Co, with CH4 as the main product. However, a carbide mechanism is preferable on more open Co (10[1 with combining macron]1) accompanied with higher selectivity to C2 hydrocarbons than CH4. The origin is identified from the structure sensitive adsorption of the key intermediates, specifically the least “saturated” C/CH species, which exhibit a relatively strong dependence on the structure evolution. With increasing CO coverage, the CO insertion mechanism becomes more favorable, and both FTS activity and C2 hydrocarbon selectivity increase on Co (0001). This work highlights the intrinsic structure and coverage effects, achieving fundamental insight that can potentially be used to design and develop improved catalysts for FTS and other important reactions in syngas conversion.

Graphical abstract: First-principles study of structure sensitivity of chain growth and selectivity in Fischer–Tropsch synthesis using HCP cobalt catalysts

Supplementary files

Article information

Article type
Paper
Submitted
11 apr 2017
Accepted
30 mei 2017
First published
16 jun 2017

Catal. Sci. Technol., 2017,7, 2967-2977

First-principles study of structure sensitivity of chain growth and selectivity in Fischer–Tropsch synthesis using HCP cobalt catalysts

H. Su, Y. Zhao, J. Liu, K. Sun and W. Li, Catal. Sci. Technol., 2017, 7, 2967 DOI: 10.1039/C7CY00706J

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