Reaction at traps involving two diffusing species: Application to atomic–molecular hydrogen conversion at defects

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Abstract
Kinetics of diffusion-limited reactions are derived for the case in which there are two mobile species A and M which can convert to one another at a trap or catalysis site. At the same time the standard reaction of A getting trapped and detrapped is allowed to compete with the A⇄M reaction. Nonlinearities associated with trap saturation and the model where M is a diatomic molecule of A are included. Rate equations are derived for the bulk concentrations of A and M. Excellent agreement is obtained with simulation data when account is taken of the correlation between trap occupation and concentration immediately outside the trap. The equations are specifically designed for trapping, recombination, and dissociation of hydrogen atoms and molecules at defects; but they should have a broad range of applicability so that problems with several species and reactions can be handled with the same degree of accuracy as the Smoluchowski theory for trapping and detrapping of a single species. Results are accurate and general enough to include the nonlinearities introduced by trap saturation and trap-concentration-dependent rate constants.

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