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Faraday Discussions Vol -99

Computational investigation of the kinetics and mechanism of the initial steps of the Fischer–Tropsch synthesis on cobalt

Content Provider	Royal Society of Chemistry (RSC)
Author	Loosdrecht, Jan de Helden, Pieter Ciobîcă, Ionel M. Petersen, Melissa A. Rensburg, Werner Janse Berg, Jan-Albert den
Copyright Year	2017
Abstract	A multi-site microkinetic model for the Fischer–Tropsch synthesis (FTS) reaction up to C2 products on a FCC cobalt catalyst surface is presented. This model utilizes a multi-faceted cobalt nanoparticle model for the catalyst, consisting of the two dominant cobalt surface facets Co(111) and Co(100), and a step site represented by the Co(211) surface. The kinetic parameters for the intermediates and transition states on these sites were obtained using plane-wave, periodic boundary condition density functional theory. Using direct DFT data as is, the microkinetic results disagree with the expected experimental results. Employing an exploratory approach, a small number of microkinetic model modifications were tested, which significantly improved correspondence to the expected experimental results. Using network flux and sensitivity analysis, an in-depth discussion is given on the relative reactivity of the various sites, CO activation mechanisms, the nature of the reactive chain growth monomer, the probable C2 formation mechanism, the active site ensemble interplay and the very important role of CO* surface coverage. The findings from the model scenarios are discussed with the aim of guiding future work in understanding the FTS mechanism and subsequent controlling kinetic parameters.
Starting Page	117
Ending Page	151
Page Count	35
File Format	HTM / HTML PDF
ISSN	13596640
Volume Number	197
Journal	Faraday Discussions
DOI	10.1039/c6fd00197a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	FCC Fischer Fischer\u2013Tropsch process Cobalt Nanoparticle Boundary value problem Density functional theory Sensitivity analysis Monomer Active site Interplay Entertainment
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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