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Mathematical reactor modelling for coupled chemical and electrochemical processes: the ECE system

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Abstract

A procedure for modelling electrochemical reactions and reactors which involve heterogeneous reaction, homogeneous fast chemical reaction and diffusional mass transport is described. The procedure can be applied to any combination of first order reaction processes utilising numerical routines for the solution of initial value differential equations. By the use of collocation it can be extended to higher order processes. The reactor types considered are batch, plug flow and dynamic continuous stirred tanks and reactors with recycle. Operation with either potentiostatic, galvanostatic or constant cell voltage control is described and illustrated using the ECE reaction mechanism, involving successive electrochemical, chemical and electrochemical reaction.

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Abbreviations

a e :

specific area of the electrode (m−1)

b :

Tafel slope (mV)

c :

concentration (kmolm−3)

d :

interelectrode gap (m)

D :

diffusion coefficient (m2 s−1)

E :

electrode potential (V)

E c :

cell voltage (V)

E e :

equilibrium potential

F :

Faraday's constant (C mol−1)

Ha:

Hatta number as in Equation 11

i :

current density (kA m−2)

i L :

mass transfer limiting current density (kA m−2)

k fi :

rate constant or coefficient (heterogeneous; (m s−1) rate constant (homogeneous) (s−1)

k Li :

mass transfer coefficient (m s−1)

N :

molar flux (kmol m−2 s−1)

n :

number of electrons transferred

Q :

flowrate (m3 s−1)

R :

recycle ratio

r :

reaction rate (kmol m−3 s−1)

t :

time (s)

V :

volume of reactor (m3)

σ:

diffusion layer thickness (m)

α:

transfer coefficient

β:

slope of kinetic polarization curve (V−1)

τ:

space time (s)

η:

over potential (V)

χ:

electrolyte conductivity (ω−1 m−1)

b:

in the bulk solution

s:

at the electrode surface

z:

distance from the electrode surface within the diffusion layer

1, 2, 3:

step number

a:

anode

c:

cathode

e:

electrode surface or reactor exit

f:

heterogeneous

i :

ith reaction or reactor inlet

j :

speciesJ

T:

total

r:

recycle loop

0:

initial value

h:

solvent decomposition

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Authors and Affiliations

  1. Department of Chemical and Process Engineering, University of Newcastle upon Tyne, Merz Court, NE1 7RU, Newcastle-upon-Tyne, Great Britain

    K. Scott

  2. British Steel Technical, Swindon Laboratories, S60 3AR, Rotherham, Great Britain

    A. N. Haines

Authors
  1. K. Scott
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  2. A. N. Haines
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Scott, K., Haines, A.N. Mathematical reactor modelling for coupled chemical and electrochemical processes: the ECE system. J Appl Electrochem 24, 703–712 (1994). https://doi.org/10.1007/BF00578083

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  • DOI: https://doi.org/10.1007/BF00578083

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