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heterogeneous reaction - concentration of product decreasing
Posted 30 mag 2020, 01:03 GMT-4 Chemical, Chemical Reaction Engineering Version 5.4 0 Replies
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greetings,
i am currently working on a model of the hydrogen evolution reaction using the interfaces transport of diluted species, chemistry, and surface reactions. The reaction mechanism i am modeling goes something like this
H+ + e- + * => H*
2H* => H2 + 2*
where * denotes a surface site
i would like to model the reaction with the initial condition that there is 1 monolayer of hydrogen adsorbed on the catalyst surface, so I have applied that condition in Surface Reactions.
i am starting with 0 concentration of H2, and the rate of the second reaction is given by k[H*]^2, where k is a positive rate constant. i have applied a "surface reactions" condition in transport of diluted species to the boundary that I envision the catalyst is at.
however, I have noticed that despite this reaction being the only "source/sink" of H2, the concentration of H2 initially increases near the boundary, then decreases. weirdly, when I change the initial condition so that initial hydrogen coverage is 0, H2 is increasing continually as expected.
simplified version of the model attached below, any thoughts appreciated.
Attachments:
Hello Kelsey Levine
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