Mechanistic Issues in Fischer–Tropsch Catalysis

Santen, Rutger A. van; Ciobîcă, Ionel M.; Steen, Eric van; Ghouri, Minhaj

doi:10.1016/b978-0-12-387772-7.00003-4

Cited by 97 publications

(165 citation statements)

References 104 publications

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“…Fischer-Tropsch synthesis (FTS) is an alternative process for producing transportation fuels and chemicals by converting syngas derived from natural gas, biomass and coal [1][2][3][4]. Recently, the increase in demand for transportation fuels and the large reserves of natural gas have made FTS an attractive industrial process.…”

Section: Introductionmentioning

confidence: 99%

Recent Progresses in Understanding of Co-Based Fischer–Tropsch Catalysis by Means of Transient Kinetic Studies and Theoretical Analysis

Yang

Chen

et al. 2014

Catal Lett

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During the last years it has been an increasing focus on fundamental studies of the Fischer-Tropsch synthesis (FTS). Steady-state isotopic transient kinetic analysis and first principles investigation have proven to be important methods in studying the reaction mechanism of FTS. The present contribution deals with recent progresses in understanding of the F-T mechanism on Co catalysts based on combined DFT calculations, in situ characterization, steady-state isotopic transient kinetic analysis and microkinetics. A brief outlook into future perspectives of the FTS for converting synthesis gas from different carbon sources to fuels and chemicals is also provided.

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Section: Introductionmentioning

confidence: 99%

Recent Progresses in Understanding of Co-Based Fischer–Tropsch Catalysis by Means of Transient Kinetic Studies and Theoretical Analysis

Yang

Chen

et al. 2014

Catal Lett

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“…1 In the Fischer−Tropsch process, hydrogenation and dehydrogenation reactions play an important role in the chain growth steps and also determine the final product distribution in terms of the amounts of various hydrocarbons. 2, 3 Among known Fischer− Tropsch catalysts, Ru is one of the most active. An in-depth knowledge of elementary C−H bond scission and formation reactions on its surface is therefore a welcome addition to existing knowledge.…”

Section: ■ Introductionmentioning

confidence: 99%

“…10 A number of precursors used are organometallic in which various organic (and inorganic) ligands bond to a metal center (for example, RuCp 2 , Ru(EtCp) 2 , (CpMe)RuEt(CO) 2 ). The organic ligands are usually cyclic or aliphatic hydrocarbons like CH 3 (methyl), CH 3 CH 2 (ethyl), Cp (cyclopentadienyl), CpMe (methyl cyclopentadienyl), and so forth. The decomposition of these organic ligands clearly involves C−H bond scission reactions.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Although the final objective would be to study the decomposition of the complete precursor, in this paper, as a first step, we restrict ourselves to the decomposition of CH 3 (methyl) and CH 3 CH 2 (ethyl) groups on Ru(0001). Since CH 3 (methyl) and CH 3 CH 2 (ethyl) groups are just one H atom short of CH 4 (methane) and CH 3 CH 3 (ethane), we include the latter also in the present study.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Since CH 3 (methyl) and CH 3 CH 2 (ethyl) groups are just one H atom short of CH 4 (methane) and CH 3 CH 3 (ethane), we include the latter also in the present study. Since the elementary reactions in CH 4 (methane) are obvious, the decomposition pathway for CH 3 CH 3 (ethane) on the Ru(0001) surface, including all the intermediates, is shown in Figure 1.…”

Section: ■ Introductionmentioning

confidence: 99%

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First-Principles Investigation of C–H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru(0001)

2014

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We have studied all possible elementary reactions (including isomerization reactions) involved in the interaction of CH 4 (methane), CH 3 CH 3 (ethane), CH 2 CH 2 (ethene), and CHCH (ethyne) with the Ru(0001) surface using density functional theory based first-principles calculations. Site preference and adsorption energies for all the reaction intermediates and activation energies for the elementary reactions are calculated. From the calculated adsorption and activation energies, we find that dehydrogenation of the adsorbates is thermodynamically favored in agreement with experiments. Dehydrogenation of CH (methylidyne) is the most difficult in the dehydrogenation of CH 4 (methane). CH 3 CH 3 (ethane), CH 2 CH 2 (ethene), and CHCH (ethyne) dehydrogenate through the CH 3 C (ethylidyne) intermediate. Of the five possible pathways for the production of CH 3 C (ethylidyne), the CH 2 CH (ethenyl)−CH 2 C (ethenylidene) pathway is the most dominant. In the case of ethene, the ethynyl−ethenylidene pathway is also the dominant pathway on Pt(111). Comparison of α and β-C−H bond scission reactions, important for the Fischer−Tropsch process, shows that alkenes should be the major products compared to the formation of alkynes. Dehydrogenation becomes slightly favorable at lower coverages of the hydrocarbon fragments while hydrogenation becomes slightly unfavorable. In addition to resolving the dominant pathways during decomposition of the above hydrocarbons, the activation energies calculated in this paper can also be used in the modeling of processes that involve the considered elementary reactions at longer length and time scales.

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Fischer–Tropsch Process

Klerk

2013

Kirk-Othmer Encyclopedia of Chemical Technology

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A Fischer–Tropsch process always forms part of a larger indirect liquefaction facility, which consists of three processing steps. The first step is to convert a carbon source, such as coal, natural gas, biomass, or organic waste, into synthesis gas (syngas). Syngas is a mixture of hydrogen and carbon monoxide, and it is the feed material for a Fischer–Tropsch process, which is the second step in the indirect liquefaction process. Fischer–Tropsch synthesis is the catalytic polymerization and hydrogenation of CO, which produces a synthetic crude oil (syncrude). The syncrude is a multiphase mixture of hydrocarbons, oxygenates, and water. The third step is the refining of the syncrude to products that are traditionally produced from conventional crude oil, such as transportation fuels and petrochemicals. The current contribution deals only with the Fischer–Tropsch process; the generation of syngas and the refining of Fischer–Tropsch syncrude are not discussed in any detail. A Fischer–Tropsch process has three main elements: catalyst, reactor, and gas loop. Fischer–Tropsch catalysis is described to explain the relationship among the different catalyst types, operating conditions, and products. A description of the main syncrude types and their compositions is also provided. Fischer–Tropsch technologies are discussed, with an explanation of the relationship between catalyst and reactor, the tradeoffs involved in different catalyst–reactor combinations, as well as guidelines for technology selection. The role of the Fischer–Tropsch gas loop is outlined, with a discussion of the key elements of the gas loop and how they affect the overall performance of a Fischer–Tropsch process.

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Mechanistic Issues in Fischer–Tropsch Catalysis

Cited by 97 publications

References 104 publications

Recent Progresses in Understanding of Co-Based Fischer–Tropsch Catalysis by Means of Transient Kinetic Studies and Theoretical Analysis

Recent Progresses in Understanding of Co-Based Fischer–Tropsch Catalysis by Means of Transient Kinetic Studies and Theoretical Analysis

First-Principles Investigation of C–H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru(0001)

Fischer–Tropsch Process

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