scholarly journals Metal Hexaboride Work Functions: Surface Configurations and the Electrical Double Layer from First-Principles

2018 ◽  
Vol 5 (3) ◽  
pp. 1800074 ◽  
Author(s):  
Kevin M. Schmidt ◽  
Scott T. Misture ◽  
Olivia A. Graeve ◽  
Victor R. Vasquez
Keyword(s):  
Double Layer ◽  
First Principles ◽  
Electrical Double Layer ◽  
Work Functions

scholarly journals Modeling the AC Electrokinetic Behavior of Semiconducting Spheres

Micromachines ◽  
2019 ◽  
Vol 10 (2) ◽  
pp. 100 ◽  
Author(s):  
Pablo García-Sánchez ◽  
Jose Flores-Mena ◽  
Antonio Ramos
Keyword(s):  
Double Layer ◽  
First Principles ◽  
Electrical Double Layer ◽  
Aqueous Electrolyte ◽  
Interfacial Phenomena ◽  
Double Layers ◽  
Electrical Double Layers ◽  
Model Predictions ◽  
Doped Silicon ◽  
Arbitrary Thickness

We study theoretically the dielectrophoresis and electrorotation of a semiconducting microsphere immersed in an aqueous electrolyte. To this end, the particle polarizability is calculated from first principles for arbitrary thickness of the Debye layers in liquid and semiconductor. We show that the polarizability dispersion arises from the combination of two relaxation interfacial phenomena: charging of the electrical double layer and the Maxwell–Wagner relaxation. We also calculate the particle polarizability in the limit of thin electrical double layers, which greatly simplifies the analytical calculations. Finally, we show the model predictions for two relevant materials (ZnO and doped silicon) and discuss the limits of validity of the thin double layer approximation.

Modeling the Electrical Double Layer to Understand the Reaction Environment in a CO2 Electrocatalytic System

2019 ◽  
Author(s):  
Divya Bohra ◽  
Jehanzeb Chaudhry ◽  
Thomas Burdyny ◽  
Evgeny Pidko ◽  
wilson smith
Keyword(s):  
Electric Field ◽  
Double Layer ◽  
Electrical Double Layer ◽  
Surface Reaction ◽  
Catalyst Surface ◽  
Local Reaction ◽  
Reaction Diffusion ◽  
Alkali Metal Cations ◽  
Applied Potential ◽  
Critical Aspect

<p>The environment of a CO<sub>2</sub> electroreduction (CO<sub>2</sub>ER) catalyst is intimately coupled with the surface reaction energetics and is therefore a critical aspect of the overall system performance. The immediate reaction environment of the electrocatalyst constitutes the electrical double layer (EDL) which extends a few nanometers into the electrolyte and screens the surface charge density. In this study, we resolve the species concentrations and potential profiles in the EDL of a CO<sub>2</sub>ER system by self-consistently solving the migration, diffusion and reaction phenomena using the generalized modified Poisson-Nernst-Planck (GMPNP) equations which include the effect of volume exclusion due to the solvated size of solution species. We demonstrate that the concentration of solvated cations builds at the outer Helmholtz plane (OHP) with increasing applied potential until the steric limit is reached. The formation of the EDL is expected to have important consequences for the transport of the CO<sub>2</sub> molecule to the catalyst surface. The electric field in the EDL diminishes the pH in the first 5 nm from the OHP, with an accumulation of protons and a concomitant depletion of hydroxide ions. This is a considerable departure from the results obtained using reaction-diffusion models where migration is ignored. Finally, we use the GMPNP model to compare the nature of the EDL for different alkali metal cations to show the effect of solvated size and polarization of water on the resultant electric field. Our results establish the significance of the EDL and electrostatic forces in defining the local reaction environment of CO<sub>2</sub> electrocatalysts.</p>

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Electrical Double Layer Formation on Glassy Carbon in Aqueous Solution

2021 ◽  
pp. 138416
Author(s):  
Sofia B. Davey ◽  
Amanda P. Cameron ◽  
Kenneth G. Latham ◽  
Scott W. Donne
Keyword(s):  
Aqueous Solution ◽  
Double Layer ◽  
Glassy Carbon ◽  
Electrical Double Layer ◽  
Layer Formation

Enzyme Immobilization Behavior on the Surface of Hydroxyapatite Capsules under Alkaline Condition

2018 ◽  
Vol 782 ◽  
pp. 21-26
Author(s):  
Takeshi Yabutsuka ◽  
Masaya Yamamoto ◽  
Shigeomi Takai ◽  
Takeshi Yao
Keyword(s):  
Enzyme Immobilization ◽  
Double Layer ◽  
Isoelectric Point ◽  
Electrical Double Layer ◽  
Alkaline Condition ◽  
Bicarbonate Buffer

We prepared hydroxyapatite (HA) capsules encapsulating maghemite particles. In order to evaluate enzyme immobilization behavior of the HA capsules under alkaline condition, we immobilized five kinds of enzymes with different isoelectric point in carbonate/bicarbonate buffer (CBB, pH 10.0). When the enzymes in CBB were moderately charged, immobilization efficiency on the HA capsules showed the highest value. It was suggested that immobilization efficiency was affected according to both pI of enzyme and pH of the surrounding solution and that enzyme immobilized on the HA capsules by not only electrical double layer interactions but also ion interaction and other interactions.

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