Table 1.

Simulation parameters

ParametersValues
Potentials (V vs. NHE)EPETdim = 0.714, EPET0 = 0.803, EEPT0 = 1.519, ECPET0(H2O) = 1.400, ECPET0(D2O) = 1.421
Diffusion coefficients ×105 (cm2 s−1)DPhOH = 3.7, DOH− = 5.4, DH+ = 9.3, DD+ = 6.6 (41), DPO4H2− = 1
Standard rate constants (cm s−1)kSCPET(H) = 25 ± 5, kSCPET(D) = 10 ± 2
Rate constants (M−1 s−1 or s−1)2kdim = 2.6 × 109, kp = 1011, kp = 1013