Ab initio calculations reactions

The rate coefficients of reactions (15)-(27) were taken from the results of ab initio calculations. Reactions (28) and (29) describe the process of surface dehydroxylation/hydroxylation. We used a value of 1013 sec-1 as an estimation of the preexponential factor (this value corresponds to the characteristic frequency of internal vibrations of the reaction center) for the desorption reaction. To describe the experimental dependence of the growth rate vs. temperature adequately, we considered that the water adsorption energy is a linear function of the hydroxylation degree / ... 

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See also in sourсe #XX -- [ , ]

See also in sourсe #XX -- [ ]

See also in sourсe #XX -- [ ]

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