Gen_CV: General Purpose CV simulation

In EleChemr: Electrochemical Reactions Simulation

Description

Return a graph I vs E of the electrochemical process, up to 4 EE mechanisms and CE mechanisms can be simulated

Usage

Gen_CV(
  Co = 0.001,
  Cred = 0,
  kco = 0,
  Dx1 = 1e-05,
  Eo1 = 0,
  kc1 = 0,
  Vi = 0.3,
  Vf = -0.3,
  Vs = 0.001,
  ko1 = 0.01,
  alpha1 = 0.5,
  Dred = 1e-05,
  Dred2 = 1e-05,
  Eo2 = 0,
  kc2 = 0,
  ko2 = 0,
  alpha2 = 0.5,
  Dm = 0.45,
  Dred3 = 1e-05,
  Eo3 = 0,
  kc3 = 0,
  ko3 = 0,
  alpha3 = 0.5,
  Dred4 = 1e-05,
  Eo4 = 0,
  kc4 = 0,
  ko4 = 0,
  alpha4 = 0.5,
  Temp = 298.15,
  n = 1,
  Area = 1,
  l = 100,
  DerApprox = 2,
  errCheck = FALSE,
  Method = "Euler"
)

Arguments

Co	bulk concentration oxidated speciesexpressed in Molar
Cred	bulk concentration of reduced species expressed in Molar
kco	Chemical rate constant for Ox Species expressed in s^-1
Dx1	diffusion coefficient of the oxidized species expressed in cm^2/s
Eo1	reduction potential of the first electrochemical reaction expressed in Volt
kc1	Chemical rate constant for Red Species expressed in s^-1
Vi	initial potential of the sweep expressed in Volt
Vf	final potential of the sweep expressed in Volt
Vs	potential scan rate of the simulation expressed in V/s
ko1	heterogeneous electron transfer rate constant of the first electrochemical reaction expressed in m/s
alpha1	charge transfer coefficient of the first electrochemical reaction
Dred	diffusion coefficient of the first reduced species expressed in cm^2/S
Dred2	diffusion coefficient of the second reduced species expressed in cm^2/s
Eo2	reduction potential of the second electrochemical reaction expressed in Volt
kc2	Chemical rate constant for second Red Species expressed in s^-1
ko2	heterogeneous electron transfer rate constant of the second electrochemical reaction expressed in m/s
alpha2	charge transfer coefficient of the second electrochemical reaction
Dm	simulation parameter, maximum 0.5 for explicit methods
Dred3	diffusion coefficient of the third reduced species expressed in cm^2/s
Eo3	reduction potential of the third electrochemical reaction expressed in Volt
kc3	Chemical rate constant for third Red Species expressed in s^-1
ko3	heterogeneous electron transfer rate constant of the third electrochemical reaction expressed in m/s
alpha3	charge transfer coefficient of the third electrochemical reaction
Dred4	diffusion coefficient of the fourth reduced species cm^2/s
Eo4	reduction potential of the fourth electrochemical reaction expressed in Volt
kc4	Chemical rate constant for fourth Red Species expressed in s^-1
ko4	heterogeneous electron transfer rate constant of the fourth electrochemical reaction expressed in m/s
alpha4	charge transfer coefficient of the fourth electrochemical reaction
Temp	temperature in kelvin
n	number of electrons involved in the process
Area	area of the electrode expressed in cm^2
l	number of time steps of the simulation
DerApprox	number of point for the approximation of the first derivative
errCheck	if true the function returns a list with parameters for CottrCheck function
Method	method to be used for the simulation = "Euler" "BI" "RK4" "CN "BDF"

Value

if errCheck == F a graph I vs E, if errCheck == T a list

Examples

Gen_CV(Co = 0.001, DerApprox = 2, Dm = 0.45, errCheck = FALSE, Method = "Euler")
Gen_CV(Co = 0.001, Eo2 = -0.15, Dm = 0.45, kc1 = 0.0001)

EleChemr documentation built on Feb. 9, 2021, 5:05 p.m.