The application of numerical simulations of temperature-programmed reaction and desorption (TPRD) spectra as a means of supporting mechanistic studies of surface reactions is demonstrated through two simple examples: the chemistry of ethene hydrogenation and the chemistry of methyl moieties co-adsorbed with hydrogen atoms. Where possible, literature kinetic parameters have been employed in the simulations. Where no parameters exist, preliminary estimates of the kinetic parameters were systematically modified until a visual agreement between the empirical TPRD spectra and the numerical simulations was obtained. In this way, these simulations have permitted a preliminary determination of the activation energies and pre-exponential factors for a number of the reaction steps in the-chemistry of co-adsorbed methyl moieties and hydrogen atoms.
|Number of pages||5|
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - 1998|
Ellis, G., Sidaway, J., & McCoustra, M. (1998). Numerical simulation of temperature-programmed reaction data: an application in surface chemical kinetics. Journal of the Chemical Society, Faraday Transactions, 94(17), 2633-2637. https://doi.org/10.1039/a803766c