Abstract The Tafel slope is a key parameter often quoted to characterize the efficacy of an electrochemical catalyst. In this paper, we develop Bayesian data analysis approach estimate from experimentally-measured current-voltage data. Our obviates human intervention required by current literature practice for estimation, and provides robust, distributional uncertainty estimates. Using synthetic data, illustrate how insufficiency can unknowingly influence fitting approaches, our allays these...

Methods to produce ammonia from air, water, and renewable electricity are necessary transition production away the CO2-emitting Haber–Bosch process. In this vein, a fully electric process in which water-splitting-derived hydrogen air-separation-derived nitrogen reacted an electrochemical is attractive. Herein, we evaluated cost-effectiveness of large-scale relying on sources conjunction with different types storage flexible operation using mixed-integer linear programming framework. We found...

In electrocatalysis, the rate of a reaction as function applied potential is governed by Tafel equation, which depends on two parameters: slope and exchange current density (i0). However, methods to determine these parameters involve subjective removal data due convoluted effects mass transfer competitive surface or bulk reactions, resulting in unquantifiable uncertainty. To overcome this challenge, we couple covariance matrix adaptation with continuum model CO2 reduction (CO2R) that...

Significance Currently, the effect of branching nanoparticles tens nanometers in size on mechanical properties structural composites is not well understood due to limited availability branched nanoscale fillers. We report that nanofillers have potential for optimization nanocomposite Young’s modulus over their linear counterparts. Lattice spring model simulations reveal mechanism this improvement involves ability optimize ratio both filler and stiff interfacial bonds aligned with tensile...

We use second-harmonic generation (SHG), molecular dynamics simulation, and theoretical modeling to study the response of neat liquid water–air interface changes in potential an external electrode positioned near but out direct contact. observe a parabolic dependence second harmonic intensity on applied potential. Based standard theory, we associate this with diffuse layer water molecules interfacial profile. Taking literature value for leads unexpected conclusion that electric fields within...

In electrocatalysis, mechanistic analysis of reaction rate data often relies on the linearization relatively simple equations; this is basis for typical Tafel and reactant order dependence analyses. However, more complex phenomena, such as surface coverage effects or mixed control, these common strategies will yield incomplete uninterpretable results. Cohesive kinetic analysis, which used in thermocatalysis involves quantitative model fitting collected over a wide range conditions, requires...

Lactones serve as key synthetic intermediates for the large-scale production of several important chemicals, such polymers, pharmaceuticals, and scents. Current thermochemical methods formation some lactones rely on molecular oxidants, which yield stoichiometric side products that result in a poor atom economy impose safety hazards when contact with organic substrates solvents. Electrochemical synthesis can alleviate these concerns by exploiting an applied potential to enable possibility...

We present the results of molecular dynamics simulations a nanoscale electrochemical cell. The include an aqueous electrolyte solution with varying ionic strength (

In this manuscript, we present a theoretical model for studying the population dynamics of electrochemical systems within region electrical double layer. We formulate in coordinate system that separately resolves both transport redox species direction perpendicular to electrode surface and thermal fluctuations solvent environment drive electron transfer. This formulation enables us explore how observable characteristics are influenced by spatial variations electric fields electronic...

In this manuscript, we examine the role of image charge effects on electrostatic potential fluctuations experienced by ionic species in vicinity an electrode surface. We combine simulation and theory to quantify these how they vary with distance from observe that distribution narrows significantly for within a few electrolyte screening lengths electrode. attribute narrowing originating polarization response show physical consequences can be captured context simple analytical field...

In this paper, we develop a Bayesian data analysis approach to estimate the Tafel slope from experimentally-measured current-voltage data. Our obviates human intervention required by current literature practice for estimation, and provides robust, distributional uncertainty estimates. Using synthetic data, illustrate how insufficiency can unknowingly influence fitting approaches, our allays these concerns. We apply conduct comprehensive re-analysis of CO<sub>2</sub> reduction...

The thermodynamic activity of a reacting species, rather than the concentration that generally determines rate kinetically-limited reaction. In this work we demonstrate need for explicit accounting species’ activities in solution, especially when conducting electrochemical kinetic tests. hydrogen evolution an alkaline acetonitrile-water blended electrolyte as well previously-reported oxygen-atom transfer reactions (cyclooctene epoxidation and cyclohexanone lactonization), species causes...

Concerns related to stressed library budgets and equitable access publicly funded research have fomented a movement towards open (OA) scholarly publishing, in which academic journal articles are made available online free of charge. OA challenges the traditional subscription-based revenue model major publishing companies; supplant lost revenue, many introduced new Article Processing Charge (APC) based model, authors study pay ensure their article is on an basis. In past several years, APCs...

ABSTRACT In this paper, we expand on the existing literature of corporate finance by analyzing impact governance choice capital structure for firms. Although other studies have analyzed relationship, extend research comparing results across different industries such as healthcare, technology, consumer goods and industrial using a sample 689 The show relationship to is negative in healthcare sector firms, positive has no technology or Keywords Corporate Finance, Governance, Capital Structure,...

We use second harmonic generation (SHG), molecular dynamics simulation, and theoretical modeling to study the response of neat liquid water-air interface changes in potential an external electrode positioned near liquid, but out direct contact. observe a parabolic dependence intensity on applied potential. Based standard theory, we associate this with diffuse layer water molecules interfacial profile. Taking literature value for leads unexpected conclusion that electric fields within are...

In electrocatalysis, mechanistic analysis of reaction rate data often relies on linearization relatively simple equations; this is the basis for typical Tafel and reactant order dependence analyses. However, more complex phenomena, such as surface coverage effects or mixed control, these common strategies will yield incomplete uninterpretable results. Cohesive kinetic analysis, which used in thermocatalysis involves quantitative model fitting collected over a wide range conditions, requires...

Methods to produce ammonia from air, water, and renewable electricity are necessary transition production away the CO2-emitting Haber-Bosch process. In this vein, a fully electric process in which water-splitting-derived hydrogen air-separation-derived nitrogen reacted an electrochemical is attractive. Such has potential be highly flexible utilize intermittent energy well. Here, we evaluated cost-effectiveness of large-scale relying on sources conjunction with different types storage...

ABSTRACT Current works of the literature suggest that corrupt countries try to hide their practices from citizens in attempting control number different types daily newspapers and ability for a nation provide variety media as allow them choose pick sources viewpoints about country reflects amount corruption has. This research compares three things: expenditure on R&D, telephone lines use, being read certain country, tries see relationship between these variables perception corruption. The...

The development and characterization of active selective catalysts is critical for the simulation optimization electrochemical synthesis chemicals fuels using renewable energy. rate generation a specific product as function electrode potential can be described by Tafel equation, which depends on two parameters: slope (or related transfer coefficient) exchange current density. However, common methods calculating slopes are subjective limited data insufficiency resulting from challenges...

Lactones serve as key synthetic intermediates for the large-scale production of several important chemicals, such polymers, pharmaceuticals, and scents. Current thermochemical methods formation some lactones rely on molecular oxidants, which yield stoichiometric side products that result in a poor atom economy impose safety hazards when contact with organic substrates solvents. Electrochemical synthesis can alleviate these concerns by exploiting an applied potential to enable possibility...

In this paper, we develop a Bayesian data analysis approach to estimate the Tafel slope from experimentally-measured current-voltage data. Our obviates human intervention required by current literature practice for estimation, and provides robust, distributional uncertainty estimates. Using synthetic data, illustrate how insufficiency can unknowingly influence fitting approaches, our allays these concerns. We apply conduct comprehensive re-analysis of CO 2 reduction literature. This reveals...

Chemical transformations traverse large energy differences, yet the choice of source to drive a chemical reaction is often decided on case-by-case basis; there no fundamentally-driven, universal framework with which analyze and compare for reactions. In this work, we present reaction-independent expression equilibrium constant as function temperature, pressure, voltage. With specific set axes, all reactions can be represented by single (x,y) point quantitative divide between...

This manuscript studies the position-dependent profile of Marcus-like outer-sphere reorganization energy near electrode interfaces. We establish relation between and fluctuation in Madelung potential redox ions electrolyte. The distribution such narrows significantly within screening length electrode, leading to minimization electron transfer barrier. In addition, we present a statistical field model that can capture attenuation energy, indicating generality this effect interfaces regardless...