Electric field effects in heterogeneous catalysis

Pacchioni, Gianfranco; Lomas, Julian R.; Illas, Francesc

doi:10.1016/s1381-1169(96)00490-6

Cited by 63 publications

(48 citation statements)

References 31 publications

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“…Equation (18) is also in excellent agreement with rigorous quantum mechanical calculations [70,71]. Equation (18) is also in excellent agreement with rigorous quantum mechanical calculations [70,71].…”

Section: The Four Types Of Rate-work Function Dependence and The Promsupporting

confidence: 73%

Electrochemical Modification of Catalytic Activity

Vayenas

Katsaounis

Brosda

et al. 2008

Handbook of Heterogeneous Catalysis

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The sections in this article are Introduction Catalytic and Electrocatalytic Kinetics Solid Electrolytes Solid Electrolyte Potentiometry ( SEP ) Electrocatalytic Operation of Solid Electrolyte Cells Electrochemical Promotion of Catalysis Selectivity Modification and Promotional Effects on Chemisorption Selectivity Modification Promotional Effects on Chemisorption Basic Questions Origin of Electrochemical Promotion Magnitude of Electrochemical Promotion and the Sacrificial Promoter Mechanism Mechanism of Metal–Support Interactions Interrelation of Promotion, Electrochemical Promotion and Metal–Support Interactions: the Double‐Layer Model of Catalysis Why the “New” Supports? Double‐Layer Approach to Catalysis Why Double Layer? Rationalization and Prediction of Desired Types of Promoters and Supports The Four Types of Rate–Work Function Dependence and the Promotional Rules Double‐Layer Isotherms and Kinetics Electropromotion of Thin Films and Electropromoted Monolithic Reactors Summary and Perspectives Outlook

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Section: The Four Types Of Rate-work Function Dependence and The Promsupporting

confidence: 73%

Electrochemical Modification of Catalytic Activity

Vayenas

Katsaounis

Brosda

et al. 2008

Handbook of Heterogeneous Catalysis

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“…Electric fields have been known to influence the activity of many heterogeneous catalysts for a while now. [34][35][36] We start by considering design principles based on electrostatic effects for catalysts that promote chemical reactions occurring on an electrode-electrolyte interface, since in this case electric fields are readily exploitable. One of the most studied example is the electrocatalytic reduction of CO2 on metal surfaces for the production of renewable energy, chemical feedstocks and energy storage.…”

Section: Electric Fields For Heterogeneous and Homogeneous Catalysismentioning

confidence: 99%

Computational optimization of electric fields for better catalysis design

2018

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Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the discovery of new catalytic materials. Here we illustrate how electric fields have been used to computationally optimize biocatalytic performance of a synthetic enzyme, and how they could be used as a unifying descriptor for catalytic design across a range of homogeneous and heterogeneous catalysts. While focusing on electrostatic environmental effects may open new routes toward the rational optimization of efficient catalysts, much more predictive capacity is required of theoretical methods to have a transformative impact in their computational design-and thus experimental relevance-when using electric field alignments in the reactive centres of complex catalytic systems.

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“…With this approach, the interaction between the metal and the adsorbate depends on the effective dipole moment and the effective polarizability of the system. Large electric fields, on the order of ±1 V/Å, can rearrange the molecular or atomic orbitals of the intermediates, which can directly alter the stabilities of the reaction intermediates and consequently change the underlying reaction mechanism [35][36][37]. To relate the applied field to the electrode potential, a rough approximation based on a Helmholtz model proposed by Janik and coworkers was proposed, [38,39]:…”

Section: Introductionmentioning

confidence: 99%

Elucidating the field influence on the energetics of the methane steam reforming reaction: A density functional theory study

Che

McEwen

2016

Applied Catalysis B: Environmental

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To help realize lower operating-temperatures for the highly endothermic Nicatalytic methane steam reforming (MSR) process, we focused on elucidating the influence of an applied electric field on the energetics of the said reaction. Two aspects were considered in this study: the electric field effects on (i) the adsorption and electronic properties of the MSR-involved species, and (ii) the overall MSR energy profile. Our results show that for Ni-based MSR processes, a positive field strengthens the adsorption of the reactants, promotes product desorption, impedes coke formation, lowers the overall energy profiles and consequently, reduces the temperature requirements for the overall MSR-on-Ni reaction. Based on our phase diagram obtained from first principles, we show that CO can be obtained from the dehydrogenation of COH and CHO at moderate hydrogen partial pressure values with a negative field, while methanol is formed on the surface via hydroxyl oxidation of CH 3 at high hydrogen partial pressures and positive field values. This investigation suggests ways to facilitate the MSR reforming reaction in the presence of an electric field and also points towards a number of elementary reactions that need to be considered for establishing microkinetic model studies.

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Electric field effects in heterogeneous catalysis

Cited by 63 publications

References 31 publications

Electrochemical Modification of Catalytic Activity

Electrochemical Modification of Catalytic Activity

Computational optimization of electric fields for better catalysis design

Elucidating the field influence on the energetics of the methane steam reforming reaction: A density functional theory study

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