The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces

Shustorovich, Evgeny; Sellers, Harrell

doi:10.1016/s0167-5729(97)00016-2

Cited by 307 publications

(241 citation statements)

References 251 publications

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“…Single-event pre-exponential factors are calculated via statistical thermodynamics. Activation enthalpies are calculated with a semiempirical approach [20,21]. These activation enthalpies must be refined via regression of experimental data.…”

Section: Single-event Rate Equationsmentioning

confidence: 99%

“…Chemisorption enthalpies are calculated as a function of gas-phase bond energies and atomic chemisorption enthalpies [20]. The unity bond index-quadratic exponential potential (UBI-QEP) method is based on a small number of well-defined assumptions and requires very few parameters that can be obtained from experimental observations.…”

Section: Thermodynamic Consistencymentioning

confidence: 99%

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Fischer-Tropsch Synthesis: Development of a Microkinetic Model for Metal Catalysis

Lozano-Blanco¹,

Thybaut²,

Surla³

et al. 2006

Oil & Gas Science and Technology - Rev. IFP

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Résumé -La synthèse Fischer-Tropsch : développement d'un modèle microcinétique pour la catalyse sur métaux -L'article présente la construction d'un modèle cinétique par événements constitutifs pour la catalyse sur métaux en utilisant la synthèse Fischer-Tropsch comme exemple. Les modèles cinétiques par événements constitutifs décrivent la distribution complète des produits de réaction avec un nombre réduit de paramètres cinétiques. Un algorithme est nécessaire pour générer toutes les espèces et les réactions élémentaires qui forment le réseau réactionnel. Les réactifs, les intermédiaires et les produits de réaction sont représentés comme matrices Booléennes et labels standardisés. Les paramètres ajustables du modèle sont les enthalpies de chimisorption atomique du carbone, oxygène et hydrogène sur la surface métallique et les coefficients cinétiques de l'événement constitutif des familles de réaction cinétiquement relevantes. Abstract

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Section: Single-event Rate Equationsmentioning

confidence: 99%

Section: Thermodynamic Consistencymentioning

confidence: 99%

Fischer-Tropsch Synthesis: Development of a Microkinetic Model for Metal Catalysis

Lozano-Blanco¹,

Thybaut²,

Surla³

et al. 2006

Oil & Gas Science and Technology - Rev. IFP

View full text Add to dashboard Cite

show abstract

“…Using another computational code, Inderwildi et al reported that the C-O bond dissociation from the formyl species was also much more favorable than the direct C-O bond breakage on Fe(111) [49], with values 1.17 eV (Equation 4b) and 1.76 eV (Equation (2)), and on Co(0001) [50], with values 1.00 eV (Equation 4b) and 2.82 eV (Equation (2)). A similar mechanistic profile for the dissociation of the C-O bond was obtained when the unity bond index-quadratic exponential potential (UBI-QEP) method [68] was applied to the synthesis of C1-C2 alkanes or alkenes on Co [69]. [19] 1.63 [19] a For reaction routes including several steps, the energy corresponds to the highest barrier along the route.…”

Section: Co* + H* → Coh* + * (3a)mentioning

confidence: 85%

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

2015

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Abstract:In this concise review paper, we will address recent studies based on the generalized-gradient approximation (GGA) of the density functional theory (DFT) and on the periodic slab approach devoted to the understanding of the Fischer-Tropsch synthesis process on transition metal catalysts. As it will be seen, this computational combination arises as a very adequate strategy for the study of the reaction mechanisms on transition metal surfaces under well-controlled conditions and allows separating the influence of different parameters, e.g., catalyst surface morphology and coverage, influence of co-adsorbates, among others, in the global catalytic processes. In fact, the computational studies can now compete with research employing modern experimental techniques since very efficient parallel computer codes and powerful computers enable the investigation of more realistic molecular systems in terms of size and composition and to explore the complexity of the potential energy surfaces connecting reactants, to intermediates, to products of reaction. In the case of the Fischer-Tropsch process, the calculations were used to complement experimental work and to clarify the reaction mechanisms on different catalyst models, as well as the influence of additional components and co-adsorbate species in catalyst activity and selectivity.

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“…Exponential Potential (UBI-QEP) theory [73], and are reported in Table 1 at 300 K. Bond index values in the UBI-QEP formalism are taken as 0.5 [73].…”

Section: Kinetic Parameter Estimationmentioning

confidence: 99%

Microkinetic modeling and analysis of ethanol partial oxidation and reforming reaction pathways on platinum at short contact times

Koehle

Mhadeshwar

2012

Chemical Engineering Science

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2013iii ACKNOWLDGEMENTSThere are many people without whom this thesis would not have been possible. I must thank Ashish Mhadeshwar for the incredible amount of knowledge he imparted and the guidance he provided in order for this research to be conducted, shared at conferences and published. Many thanks to Doug Cooper, Bill Mustain and Ranjan Srivastava for standing in as advisors and providing support that was above and beyond expectations. I want to thank everyone that has become part of my UConn family, without whom this project would have been possible but much less fun:

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The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces

Cited by 307 publications

References 251 publications

Fischer-Tropsch Synthesis: Development of a Microkinetic Model for Metal Catalysis

Fischer-Tropsch Synthesis: Development of a Microkinetic Model for Metal Catalysis

Fischer-Tropsch Synthesis on Multicomponent Catalysts: What Can We Learn from Computer Simulations?

Microkinetic modeling and analysis of ethanol partial oxidation and reforming reaction pathways on platinum at short contact times

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