Jump to main content
Jump to site search

Issue 14, 2017
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 11 Apr 2017, accepted on 30 May 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7CY00706J
Citation: Catal. Sci. Technol., 2017,7, 2967-2977
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements