The exchange current density and the corresponding free energy of activation for the hydrogen evolution reaction at metal surfaces was analyzed using the work function of the substrate, desolvation energy of the reactant, solvation numbers. The electronic structure of metals was incorporated via their work function in the kinetics of heterogeneous electron-transfer reactions. The computed values were in satisfactory agreement with experimental data for a large number of metals.

M. V. Sangaranarayanan

Department Of Chemistry

HYDROGEN EVOLUTION REACTION (HER)

Activation analysis

Adsorption isotherms

current density

Electrodes

Electrons

Free energy

Hydrogen bonds

Polarization

Substrates

Hydrogen

IIT Madras is a public technical and research university located in Chennai, Tamil Nadu. Founded in 1959, it is recognised as an Institute of National Importance.

IIT Madras has been ranked as the top engineering institute in India for four years in a row by the National Institutional Ranking Framework of the MHRD

It currently offers undergraduate, postgraduate and research degrees across 16 disciplines in Engineering, Sciences, Humanities and Management. About 596 faculty belonging to science and engineering departments and centres of the Institute are engaged in teaching, research and industrial consultancy.

IIT Madras

Langmuir

We report the efficacy of the pulse electrodeposition technique for the preparation of Ni with two structure directing agents, viz citric acid and tetrabutylammonium bromide. The electrodes were characterized using FESEM, TEM, EDAX, XRD, XPS and AFM for surface morphology, chemical composition, preferred orientation, oxidation states and surface roughness. In the presence of the structure directing agents, the surface morphologies get modified from pine-cone to sponge-like structures and the relative intensities of the (111), (220), (311) and (222) crystal planes get enhanced. The electro-oxidation of glycerol is investigated using cyclic voltammetry, chronoamperometry and electrochemical impedance spectroscopy. The electrochemical studies indicate that Ni-CA and Ni-TBr exhibit higher catalytic activity with lower onset potentials of 1.32 and 1.33 V vs. RHE and smaller Tafel slopes of 80 and 84 mV dec-1 than bare Ni. An empirical correlation of the experimental peak current density with the work function of the metals has also been deduced. © 2019 The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.

New Journal of Chemistry

Pulse electrodeposited nickel with structure directing agents as an electrocatalyst for oxidation of glycerol

Grand Canonical Monte Carlo methods in conjunction with continuum Multiscale simulation to estimate the hydration energies and surface potentials of silver halides as demonstrated elsewhere is employed by incorporating random distribution of molecules, nearest neighbor distances and hydration numbers. The extent of dehydration during each step and the corresponding variation in the hydration numbers are evaluated, assuming the validity of hard spheres. These estimates are then employed to deduce the redox potential of the reaction viz. 2AgX(solution) ⇔ 2Ag(solid) + X2(gas). The dependence of these values on the nature of the halides and solvation characteristics is indicated. © 2016 Elsevier Inc.

Journal of Molecular Graphics and Modelling

Grand Canonical Monte Carlo coupled multiscale simulation for electrochemical and solvent parameters of silver halide systems in water

A novel simulation procedure for estimating the dehydration energies of NaCl solutions spanning a wide range of concentrations, which incorporates ionic and molecular sizes, ion-pair formation, etc., is proposed on geometric and phenomenological considerations. The extent of dehydration during each movement of the hydrated molecule is evaluated using the expected and actual displacement of the species and mean nearest-neighbor distances. The interdependence between the size of the simulation box, number of molecules, and electrolyte concentration is pointed out. © 2004 Elsevier Inc. All rights reserved.

Journal of Colloid and Interface Science

A simple simulation methodology for estimation of dehydration energies and surface potentials of concentrated NaCl solutions

The Journal of Physical Chemistry B

Theory of Electrified Interfaces: A Combined Analysis Using the Density Functional Approach and Bethe Approximation

Influence of the work function on electron transfer processes at metals: Application to the hydrogen evolution reaction

Journal	Langmuir
ISSN	07437463
Open Access	No