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Book Structure Activity Correlations and Solid state Kinetic Investigations of Iron Oxide based Catalysts Supported on SBA 15

Download or read book Structure Activity Correlations and Solid state Kinetic Investigations of Iron Oxide based Catalysts Supported on SBA 15 written by Nina Sharmen Genz and published by . This book was released on 2019-10-16 with total page 257 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this book, iron oxidic species supported on nanostructured silica (SBA-15) are introduced as model catalysts for deducing structure-activity correlations in selective oxidation of propene. Influence of iron loading, Fe(III) precursor, powder layer thickness during calcination, and molybdenum addition on structure and activity of Fe_{xO_{y/SBA-15 catalysts is investigated.Fe_{xO_{y/SBA-15 catalysts are characterized ex situ and in situ by a multitude of analyzing methods, i.e. XRD, DR-UV-Vis spectroscopy, N_{2physisorption, Raman and Mössbauer spectroscopy, GC-MS, X-ray absorption spectroscopy, and TPR. Moreover, applicability of solid-state kinetic analysis methods to supported iron oxidic species is shown. Results from solid-state kinetic analysis under non-isothermal conditions are particularly helpful in corroborating structure-activity correlations of Fe_{xO_{y/SBA-15 catalysts. Understanding the correlation of various synthesis parameters with structure and activity of Fe_{xO_{y/SBA-15 catalysts eventually permits obtaining improved green iron oxide catalysts for selective oxidation of propene.

Book Correlations Between Surface Structure and Catalytic Activity

Download or read book Correlations Between Surface Structure and Catalytic Activity written by and published by . This book was released on 1994 with total page 19 pages. Available in PDF, EPUB and Kindle. Book excerpt: The primary focus of this research is to address those issues which are keys to understanding the relationship between surface properties and catalytic activity/selectivity. These issues also impact the understanding of the origins of the enhanced catalytic properties of mixed-metal catalysts. The experimental approach utilizes a microcatalytic reactor contiguous to a surface analysis system, an arrangement which allows in vacuo transfer of the catalyst from one chamber to the other. Surface techniques being used include Auger (AES), ultraviolet and X-ray photoemission spectroscopy (UPS and XPS), temperature programmed desorption (TPD), low energy electron diffraction (LEED), high resolution electron energy loss spectroscopy (HREELS), infrared reflection absorption spectroscopy (IRAS), and scanning tunneling and atomic force microscopy (STM and AFM). This research program builds upon previous experience relating the results of single crystal kinetic measurements with the results obtained with supported analogs. As well, the authors are exploiting recent work on the preparation, the characterization, and the determination of the catalytic properties of ultra-thin metal and metal oxide films. Specifically, the program is proceeding toward three goals: (1) the study of the unique catalytic properties of ultrathin metal films; (2) the investigation of the critical ensemble size requirements for principal catalytic reaction types; and (3) the modelling of supported catalysts using ultra-thin planar oxide surfaces.

Book Solid State Chemistry in Catalysis

Download or read book Solid State Chemistry in Catalysis written by Robert K. Grasselli and published by . This book was released on 1985 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Good,No Highlights,No Markup,all pages are intact, Slight Shelfwear,may have the corners slightly dented, may have slight color changes/slightly damaged spine.

Book Investigation and Rational Design of the Catalyst support Interface in Redox Catalysis by Ceria

Download or read book Investigation and Rational Design of the Catalyst support Interface in Redox Catalysis by Ceria written by Zhongqi Liu and published by . This book was released on 2020 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: Investigating and controlling the catalyst-support interfacial interaction/structure and their effects on catalytic performance are crucial for optimizing the activity, selectivity, and durability of catalytic materials, as the heterogeneous catalytic reactions typically take place on the catalyst surface and/or at the interface between the catalyst and support. Ceria (CeO2), due to its remarkable redox activity, has been widely adopted as an active support material or promoter in a multitude of redox catalytic reactions and is the focus of this research. With the goal of bridging the predictable catalyst design-fundamental understanding of performance-practical application, we expect to develop uniform and well-defined CeO2 nanostructures as model supports to investigate the underlying mechanism of the catalyst-support interactions, and furthermore establish the correlation between interfacial structure and catalytically active sites. In Chapter 2, reducible CeO2 nanorods and nanocubes, as well as irreducible SiO2 nanospheres supported cobalt oxides (CoOx) catalysts were synthesized and comparatively studied to understand the effects of support morphology, surface defect, support reducibility, in addition to the CoOx-support interactions on their redox and catalytic properties. Chapter 3 focuses on exploring the role of “bimetallic catalysts-support interaction” over highly active CeO2 nanorods supported pure cobalt oxides and cobalt-based bimetallic oxides nanoparticles (Fe-Co, Ni-Co and Cu-Co). The interactions between cobalt with the second transition metals (Fe, Ni and Cu) are discussed as well. Nanoparticle agglomeration issue always exists when using wet-chemical methods to synthesize CeO2 nanomaterials, which is harmful for catalytic applications due to decreased surface area. Therefore, Chapter 4 presents a scalable and facile electrospinning process for designing novel fibrous structured CeO2 and one-pot synthesis of high-surface-area, thermally stable and low-temperature active Ru-CeO2 nanofiber catalysts. Besides, attracted by the great interest of three-dimensional (3D) nanoarray structures fabrication towards novel and high-performance catalyst design, as well as nanodevice applications, electrochemical deposition technique was adopted for fabricating CeO2 nanoarrays in Chapter 5. Processing factors on growing controllable CeO2 nanoarrays, including the current density, reaction temperature, stirring rate, anode and substrate types were comprehensively investigated. A scale-up synthetic strategy for CeO2 nanoarrays fabrication is developed. Besides, possible mechanisms for morphological evolution and growth of CeO2 nanoarrays are discussed.

Book Relationship Between Iron Oxide Phase and Catalytic Activity in Model Compound Reaction Studies

Download or read book Relationship Between Iron Oxide Phase and Catalytic Activity in Model Compound Reaction Studies written by and published by . This book was released on 2005 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Inexpensive catalysts for coal liquefaction must be developed if this process is to become economically viable. Recent emphasis has been on the use of iron-based catalysts, either in the form of nanometer-sized oxides and sulfides, or organic or water soluble compounds which have been used to impregnate the coal with dispersed iron species. In almost all cases the active form of the iron catalyst has been generated in-situ at reaction conditions in the presence of sulfur. Observation of enhanced activity with the use of sulfur and the appearance of iron-sulfides both during and after the liquefaction reactions have led to the suggestion that an iron-sulfide is the catalytically active species. In this study we investigated the effect of iron-oxyhydroxide catalyst precursor phase on the bond scission ability of the catalysts produced in-situ in the presence of sulfur with the model compounds naphthyl bibenzylmethane (NBBM), bibenzyl (BB), diphenylmethane (DPM) and dibenzothiophene (DBT). The catalyst precursors investigated were ferric oxyhydroxysulfate (OHS), goethite ([alpha]-FeOOH), akaganeite ([beta]-FeOOH) and six-line ferrihydrite. These precursors were chosen for their enhanced activity for carbon-carbon bond scission with NBBM over other iron-oxyhydroxides and iron-oxides. The reactions of these catalyst precursors with the model compounds were investigated both with and without a hydrogen-donating solvent.

Book Mechanisms of Iron based Catalysis Investigated Using Model Compounds

Download or read book Mechanisms of Iron based Catalysis Investigated Using Model Compounds written by and published by . This book was released on 1994 with total page 5 pages. Available in PDF, EPUB and Kindle. Book excerpt: The catalytic mechanism of highly active, nanophase, iron-based coal liquefaction catalysts was investigated using a series of model compounds. The iron-oxide phases ferric oxyhydroxysulfate (OHS), 6-line ferrihydrite, hematite, and goethite, were evaluated as catalyst precursors with systematically substituted diphenylmethanes in the presence of a hydrogen donating solvent. The activity of the catalysts was observed to be dependent upon the functionality on the model compounds. The results of these model compound studies and their relationship to possible reaction mechanisms are presented.

Book Support Effects in Catalysis Studied by In situ Sum Frequency Generation Vibrational Spectroscopy and In situ X Ray Spectroscopies

Download or read book Support Effects in Catalysis Studied by In situ Sum Frequency Generation Vibrational Spectroscopy and In situ X Ray Spectroscopies written by Griffin John Kennedy and published by . This book was released on 2016 with total page 100 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kinetic measurements are paired with in-situ spectroscopic characterization tools to investigate colloidally based, supported Pt catalytic model systems in order to elucidate the mechanisms by which metal and support work in tandem to dictate activity and selectivity. The results demonstrate oxide support materials, while inactive in absence of Pt nanoparticles, possess unique active sites for the selective conversion of gas phase molecules when paired with an active metal catalyst. In order to establish a paradigm for metal-support interactions using colloidally synthesized Pt nanoparticles the ability of the organic capping agent to inhibit reactivity and interaction with the support must first be assessed. Pt nanoparticles capped by poly(vinylpyrrolidone) (PVP), and those from which the PVP is removed by UV light exposure, are investigated for two reactions, the hydrogenation of ethylene and the oxidation of methanol. It is shown that prior to PVP removal the particles are moderately active for both reactions. Following removal, the activity for the two reactions diverges, the ethylene hydrogenation rate increases 10-fold, while the methanol oxidation rate decreases 3-fold. To better understand this effect the capping agent prior to, and the residual carbon remaining after UV treatment are probed by sum frequency generation vibrational spectroscopy. Prior to removal no major differences are observed when the particles are exposed to alternating H2 and O2 environments. When the PVP is removed, carbonaceous fragments remain on the surface that dynamically restructure in H2 and O2. These fragments create a tightly bound shell in an oxygen environment and a porous coating of hydrogenated carbon in the hydrogen environment. This observation explains the divergent catalytic results. Reaction rate measurements of thermally cleaned PVP and oleic acid capped particles show this effect to be independent of cleaning method or capping agent. In all this demonstrates the ability of the capping agent to mediate nanoparticle catalysis. With this established the hydrogenation of furfural by Pt supported on SiO2 and TiO2 was investigated by an approach combining reaction studies with SFG in order to gain molecular level insight into the nature of the metal-support interaction. This is the first instance of SFG being used to probe the factors governing selectivity in a supported catalyst system. This work revealed that TiO2 possessed sites that, while inactive without Pt, became highly active for the selective conversion of furfural to furfuryl alcohol. By SFG a TiO2 bound intermediate species was identified that could explain the highly selective nature of the reaction by Pt/TiO2. In combination with density functional theory calculations it was determined that furfural bound favorably to oxygen vacancy sites on the TiO2 surface through the aldehyde oxygen, which in turn activated the aldehyde group for hydrogenation by a charge transfer mechanism. This intermediate could then react with spillover hydrogen from the Pt surface to form furfuryl alcohol. In an effort to generalize this mechanism to additional molecules and reducible oxides the work was expanded to the hydrogenation of crotonaldehyde with cobalt oxide as an additional support. Reaction studies and SFG study of the Pt/TiO2, Pt/Co3O4, and Pt/SiO2 catalysts, revealed a reaction pathway for Pt/TiO2 and Pt/Co3O4 which selectively produced alcohol products, crotyl alcohol and butanol, while no alcohol production was observed for the Pt/SiO2 catalyst. A thorough study of the possible secondary reaction pathways revealed that butanol was formed in a concerted manner, rather than through sequential hydrogenation of the C=C and C=O groups. Sum frequency generation studies revealed that Pt supported on SiO2 yielded identical reaction intermediates as Pt single crystals, further cementing the passive role of SiO2. Spectra obtained from the cobalt and titanium oxide supported catalysts revealed adsorption sites exist on the oxide surfaces through which the molecule binds via the aldehyde group. These sites are believed to be the active sites for alcohol production. In the case of Co3O4 ambient pressure x-ray photoelectron spectroscopy and x-ray absorption spectroscopy reveal a reduction of the oxide surface under reaction conditions indicating the adsorption sites on the oxide exist on a reduced surface, additional evidence for the site being an O-vacancy. To better understand the interplay between the formation of the two alcohols a Pt nanoparticle density dependence study was undertaken for the Co3O4 case. It was observed that increasing the Pt density, thus increasing the ratio of interface to oxide surface sites, led to an increase in butanol and decrease in crotyl alcohol production. From this it is proposed that butanol forms at the Pt-oxide interface while the crotyl alcohol forms via the spillover mechanism at an oxide site. Lastly a before undiscovered example of encapsulation of a metal particle by an oxide support is observed for the Pt/Co3O4 system by ambient pressure x-ray photoelectron spectroscopy. Under mild conditions an encapsulated state is reached in which the oxide covers the Pt surface, yet does not inhibit reactivity. In fact the total activity of the catalyst increases dramatically and a change in product selectivity was observed. By SFG it is seen that the features of a Pt bound butyraldehyde intermediate increase in intensity, which is directly correlated to a 3-fold increase in butyraldehyde activity. This work builds on a vast knowledge of catalyst-support interactions in heterogeneous catalysis by applying in-situ techniques to yield a molecular level understanding of the surface processes.

Book Fundamental Studies on the Structure of Surface Oxide Sites on Supported Oxidative Dehydrogenation Catalysts

Download or read book Fundamental Studies on the Structure of Surface Oxide Sites on Supported Oxidative Dehydrogenation Catalysts written by Alyssa Marie Love and published by . This book was released on 2018 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The structure of metal oxide sites on supported metal oxide catalysts has a significant impact on the performance of the catalyst. For example, silica-supported vanadium oxide-a catalyst widely studied for the oxidative dehydrogenation of propane (ODHP) to propene-has a higher selectivity towards propene when the catalyst surface is comprised of primarily dispersed VOx surface species. Conversely, as the loading of vanadium oxide is increased beyond the monolayer coverage threshold, three-dimensional V2O5 particles begin to form which lower the catalyst selectivity towards propene (at higher propane conversions) in favor of COx combustion products. For this catalytic application and for other supported metal oxides, understanding the variables that maximize the dispersion of two-dimensional metal oxide species on a support surface is invaluable information to improve the preparation of these catalysts. This thesis describes the synthesis and detailed characterization of supported oxide catalysts for the oxidative dehydrogenation of catalysts. In this work, vapor-phase grafting techniques were used to investigate the chemical reactions that occur during the synthesis of silica-supported vanadium oxide ODH catalysts. By depositing the neat vanadium precursor, VO(OiPr)3, onto silica dehydrated at 700 degrees C (called V/SiO2(700)), the complexity of variables in the synthesis was significantly decreased (compared to incipient wetness). Key anchoring and restructuring reactions during the formation of vanadium oxide sites on silica were characterized with a combination of infrared (IR), Raman, solid-state nuclear magnetic resonance (NMR), and X-Ray absorption spectroscopic studies, in addition to thermogravimetric analysis-differential scanning calorimetry-mass spectrometry (TGA-DSC-MS), inductively coupled plasma (ICP) elemental analysis, etc. Afterwards, key synthesis variables (i.e., isopropanol solvent, H-bonded silanols and Na+ ions on the support surface) were incorporated into this grafting system to develop a more comprehensive model for the dispersion of vanadium oxide under wet impregnation conditions. Efforts to improve Raman sensitivity towards metal oxide surface sites with shell-isolated nanoparticle-enhanced Raman spectroscopy (SHINERS) are also addressed in this work. The methodology and characterization approach presented for the study of supported vanadium oxide catalysts was also applied to the study of promising new ODHP catalysts, including hexagonal boron nitride and silica-supported boron oxide catalysts.

Book Computational Efforts Towards Efficient Catalyst Design in the Space of Oxygen Electrochemistry

Download or read book Computational Efforts Towards Efficient Catalyst Design in the Space of Oxygen Electrochemistry written by Raul Abram Flores and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Solid-state heterogeneous catalysts enable many of the predominant chemical reactions that drive modern society, and are critical in the chemical commodities, agriculture, and energy industries. Electrocatalysis is an important subclass of catalysis which utilizes the potential difference at electrode surfaces to drive electron transfer reactions to carry out chemical transformations. Of particular interest are the electrochemical reactions involving oxygen and water, the oxygen evolution reaction (OER) and the oxygen reduction reaction (ORR) which have applications in energy technologies such as fuel cell vehicles and the electrochemical production of hydrogen, a potential alternative to fossil fuel derived hydrogen fuel. The existential crisis presented by climate change compels us to decarbonize our energy infrastructure and phase out fossil fuels. Although these green electrochemical pathways, and the catalysts that drive them, have been well studied for decades, they have yet to become economically viable to compete with fossil fuels. One promising remedy is to increase the efficiency of these processes by developing new catalyst materials, and much effort has been expended in this area. Theoretical electronic structure simulations, via density functional theory, have become indispensable tools to accelerate the design of new catalyst materials by allowing for atomistic understanding of material properties. In the first part of this thesis, we demonstrate the use DFT simulations in modeling and understanding experimental catalyst systems. First, we investigate a two-dimensional metal-organic framework consisting of various metal centers (M) and a hexaaminobenzene functional unit (HAB) known as M-HAB for the ORR. Experimental and theoretical catalytic activity results for M-HAB are presented and are shown to be consistent with one another. Additionally, we show that the DFT simulations support a linker-mediated active site instead of a metal-center active site. Next, we present experiment-theory results on the OER behavior of doped iridium-oxide thin-film catalysts and thin-film catalysts of meta-stabilized Columbite IrO2. For the doped-IrO2 catalyst system, we help elucidate the role of the dopant atom on the binding of OER intermediate species. Simulations of the columbite-IrO2 system explore the facet dependence of catalytic activity and atomistic structural factors that account for this difference. In the last couple of chapters of this work, we explore machine learning and high-throughput workflow methods to continue our investigation into iridium-oxide catalysts for the OER. First, we report an active learning based crystal structure prediction algorithm for the purpose of efficiently finding stable polymorphic phases of IrO2 and IrO3. We show that IrOx polymorphs predominately adopt octahedral coordination motifs and we demonstrate that the more oxidized IrO3 stoichiometries exhibit elevated activity over the more conventional IrO2. Lastly, we extend the polymorph discovery story by reporting on a high-throughput OER dataset composed of IrOx surface slab models created from the bulk polymorphs of the previous section. We report the theoretical OER activity of a structurally diverse set of 500 IrOx surfaces and show that the variation in OER adsorption energies can be readily modeled with structurally derived features, including a coordination based effective oxidation state descriptor which can be readily calculated for unrelaxed surfaces.

Book Promoter Effects on Iron based  SBA 15 Supported Ultra high Temperature Fischer Tropsch Catalysts

Download or read book Promoter Effects on Iron based SBA 15 Supported Ultra high Temperature Fischer Tropsch Catalysts written by David Patrick Weber and published by . This book was released on 2018 with total page 53 pages. Available in PDF, EPUB and Kindle. Book excerpt: Promoter effects on SBA-15 supported iron Fischer-Tropsch catalysts were investigated for their potential to improve high temperature catalyst performance. FTS catalysts promoted by manganese (0.15%-1.4%), copper (0.15%-1%), and potassium (0.5%-3%), with all percentages stated on the basis of mass percentage of final catalysts, were prepared and tested at 430°C and ambient pressure in a fixed bed reactor. Manganese showed the ability to promote the FT reaction, increasing both the CO conversion and the average chain length of hydrocarbon products. Compared to the unpromoted catalyst composed only of iron supported on SBA-15, 1.4%Mn (mass) promotion of 15% (mass) iron on SBA-15 improved CO conversion from 29% to 32%, increased alpha from 0.21 to 0.34, decreased carbon dioxide selectivity from 76% to 50%, increased C2-C4 selectivity from 9.6% to 30% and increased C5+ selectivity from 0.21% to 2.2%. Copper promotion gave increased conversion, but did not significantly affect alpha or carbon dioxide selectivity. Potassium promotion in the range of 0.5% to 3% by mass, on the other hand, had a negative effect on CO conversion at all concentrations tested.

Book Supported Catalysts and Their Applications

Download or read book Supported Catalysts and Their Applications written by David C Sherrington and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 282 pages. Available in PDF, EPUB and Kindle. Book excerpt: The need to improve both the efficiency and environmental acceptability of industrial processes is driving the development of heterogeneous catalysts across the chemical industry, including commodity, specialty and fine chemicals and in pharmaceuticals and agrochemicals. Drawing on international research, Supported Catalysts and their Applications discusses aspects of the design, synthesis and application of solid supported reagents and catalysts, including supported reagents for multi-step organic synthesis; selectivity in oxidation catalysis; mesoporous molecular sieve catalysts; and the use of Zeolite Beta in organic reactions. In addition, the two discrete areas of heterogeneous catalysis (inorganic oxide materials and polymer-based catalysts) that were developing in parallel are now shown to be converging, which will be of great benefit to the whole field. Providing a snapshot of the state-of-the-art in this fast-moving field, this book will be welcomed by industrialists and researchers, particularly in the agrochemicals and pharmaceuticals industries.

Book Surface Science Studies of Iron Oxide Model Catalyst Supports

Download or read book Surface Science Studies of Iron Oxide Model Catalyst Supports written by Robert John Davies and published by . This book was released on 2012 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Book Molecular Structure and Reactivity of Silica supported Metal Oxide Catalysts

Download or read book Molecular Structure and Reactivity of Silica supported Metal Oxide Catalysts written by Edward L. Lee and published by . This book was released on 2007 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: SiO2-supported metal oxide catalysts find a wide range of industrial applications, including oxidation, isomerization, metathesis, and polymerization reactions. Unfortunately, the fundamental understanding of these catalysts based on the structure---reactivity relationship is still lacking and not well understood. Therefore, resolving the molecular structure and the relationship with the catalytic reactivity is the motivation of this investigation.

Book Atomic Scale Design of Iron Fischer Tropsch Catalysts

Download or read book Atomic Scale Design of Iron Fischer Tropsch Catalysts written by and published by . This book was released on 2006 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Efforts during this second year focused on four areas: (1) continued searching and summarizing of published Fischer-Tropsch synthesis (FTS) mechanistic and kinetic studies of FTS reactions on iron catalysts; (2) investigation of CO adsorption/desorption and temperature programmed hydrogenation (TPH) of carbonaceous species after FTS on unsupported iron and alumina-supported iron catalysts; (3) activity tests of alumina-supported iron catalysts in a fixed bed reactor; (4) sequential design of experiments, for the collection of rate data in a Berty CSTR reactor, and nonlinear-regression analysis to obtain kinetic parameters. Literature sources describing mechanistic and kinetic studies of Fischer-Tropsch synthesis on iron catalysts were compiled in a review. Temperature-programmed desorption/reaction methods (the latter using mass-spectrometry detection and also thermogravimetric analyzer (TGA)) were utilized to study CO adsorption/-desorption on supported and unsupported iron catalysts. Molecular and dissociative adsorptions of CO occur on iron catalysts at 25-150 C. The amounts adsorbed and bond strengths of adsorption are influenced by supports and promoters. That CO adsorbs dissociatively on polycrystalline Fe at temperatures well below those of FT reaction indicates that CO dissociation is facile and unlikely to be the rate-limiting step during FTS. Carbonaceous species formed after FT reaction for only 5 minutes at 200 C were initially hydrogenated under mild, isothermal condition (200 C and 1 atm), followed by TPH to 800 C. During the mild, isothermal hydrogenation, only about 0.1-0.2 mL of atomic carbon is apparently removed, while during TPH to 800 C multilayer equivalents of atomic, polymeric, carbidic, and graphitic carbons are removed. Rates of CO conversion on alumina-supported iron catalysts at 220-260 C and 20 atm are correlated well by a Langmuir-Hinshelwood expression, derived assuming carbon hydrogenation to CH and OH recombination to water to be rate-determining steps. In the coming year, studies will focus on quantitative determination of the rates of kinetically-relevant elementary steps on Fe catalysts with/without K and Pt promoters and at various levels of Al2O3 support, providing a database for understanding (1) effects of promoter and support on elementary kinetic parameters and (2) for validation of computational models that incorporate effects of surface structure and promoters. Kinetic parameters will be incorporated into a microkinetics model, enabling prediction of rate without invoking assumptions, e.g. of a rate-determining step or a most-abundant surface intermediate. Calculations using periodic, self-consistent Density Functional Theory (DFT) methods were performed on two model surfaces: (1) Fe(110) with 1/4 ML subsurface carbon, and (2) Fe(110) with 1/4 ML Pt adatoms. Reaction networks for FTS on these systems were characterized in full detail by evaluating the thermodynamics and kinetics of each elementary step. We discovered that subsurface C stabilizes all the reactive intermediates, in contrast to Pt, which destabilizes most of them. A comparative study of the reactivities of the modified-Fe surfaces against pure Fe is expected to yield a more comprehensive understanding of promotion mechanisms for FTS on Fe.