Hydrogen adsorption on SiC nanotube under transverse electric field

Masumian, Ehsan; Hashemianzadeh, Seyed Majid; Nowroozi, Alireza

doi:10.1016/j.physleta.2014.07.001

Cited by 16 publications

(6 citation statements)

References 26 publications

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“…In the presence of a uniform electric field ( F ), the total energy ( E ) can be expanded as a Taylor series, as shown in eq : ,− where all of the derivatives are evaluated at F = 0 V/Å and E 0 is the total energy in the absence of an electric field . With these definitions, the dependence of the adsorption energy of adsorbates on the electric field strength can be written as a Taylor series (eq ): where E ad0 is the adsorption energy in the absence of a field and Δ d F =0 (or Δα F =0 ) is the difference in dipole moment (or polarizability) , between the metal slab with adsorbates and the corresponding noninteracting system (i.e., clean surface and gas-phase molecules).…”

Section: A Theoretical View Of Field-induced Electrochemical Systemsmentioning

confidence: 99%

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

et al. 2018

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This Perspective illustrates how the presence of internal and external electric fields can affect catalytic activity and selectivity, with a focus on heterogeneous catalysts. Specifically, experimental investigations of the electric field influence on catalyst selectivity in pulsed field mass desorption microscopes, scanning tunneling microscopes, probe–bed–probe reactors, continuous-circuit reactors, and capacitor reactors are described. Through these examples, we show how the electric field, whether externally applied or intrinsically present, can affect the behavior of a wide number of materials relevant to catalysis. We review some of the theoretical methods that have been used to elucidate the influence of external electric fields on catalytic reactions, as well as the application of such methods to selective methane activation. In doing so, we illustrate the breadth of possibilities in field-assisted catalysis.

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Section: A Theoretical View Of Field-induced Electrochemical Systemsmentioning

confidence: 99%

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

et al. 2018

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“…The effect of a simulated field on the E ad values of the species involved in the MSR reaction can be given in terms of a Taylor series expansion [33,34,[51][52][53][54][55]]:…”

Section: Effective Dipole Moments and Effective Polarizability Analysismentioning

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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“…Similar to our previous field-dependent energy analysis, − , the reaction energy in the presence of an electric field can be written in a Taylor expansion: − where the reaction energy (Δ H rxn ( F = 0) in eV), the effective dipole moment (Δ d F =0 F with units of eV·Å/V), and the effective polarizability (Δα F =0 with units of eV·Å 2 /V 2 ) correspond to a field value of 0 V/Å (Figure and Figure ). More details on the derivation of eq are shown in our previous work − and in the literature …”

Section: Results and Discussionmentioning

confidence: 92%

Hydrogen Oxidation and Water Dissociation over an Oxygen-Enriched Ni/YSZ Electrode in the Presence of an Electric Field: A First-Principles-Based Microkinetic Model

Che

McEwen

2017

Ind. Eng. Chem. Res.

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Elucidating the sulfur poisoning or coking for electrochemical cells (e.g., a solid oxide fuel cell (SOFC) and a solid oxide electrolysis cell (SOEC)) is highly dependent on studying such mechanisms by which said catalysts deactivate under experimentally relevant conditions. For a SOFC (or a SOEC) system, this requires the inclusion of the effect of a negative (or a positive) electric field when modeling the elementary catalytic reactions. In this contribution, the field effects on hydrogen oxidation and water decomposition over the triple phase boundary (TPB) region of the Ni/YSZ electrode are investigated using a field-dependent microkinetic model. Our results first show that the field effects on the Ni surface of the Ni/(YSZ+O) model are different as compared to a pure Ni(111) surface due to a difference in the charge distribution on the said surfaces. Between 400 to 1200 K, the negative fields assist in hydrogen oxidation over the TPB region of the Ni/(YSZ+O) cermet, which can potentially result in a larger probability for the said model to have oxygen vacancies at the TPB. Consequently, deactivation from sulfur poisoning or coking can increase since such vacancies are active for sulfur adsorption or coke formation. On the other hand, a high positive electric field can decrease the water decomposition rate to form hydrogen as compared to when the field is absent. Overall, this study provides insights for considering the electric field effects on the hydrogen oxidation and water dissociation over Ni/(YSZ+O) electrodes.

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Hydrogen adsorption on SiC nanotube under transverse electric field

Cited by 16 publications

References 26 publications

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

Elucidating the Roles of Electric Fields in Catalysis: A Perspective

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

Hydrogen Oxidation and Water Dissociation over an Oxygen-Enriched Ni/YSZ Electrode in the Presence of an Electric Field: A First-Principles-Based Microkinetic Model

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