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Kinetics search for surface reactions #216

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ChrisBNEU opened this issue Mar 25, 2021 · 5 comments
Open

Kinetics search for surface reactions #216

ChrisBNEU opened this issue Mar 25, 2021 · 5 comments
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Catalysis Surface reactions/thermo for Catalysis

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@ChrisBNEU
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There are a couple things that I noted when @Tingchenlee and I trying to find the following reaction (it is in the Deutschmann_Ni library):

image

first, if you put in CO2 as the only reactant, you only get gas phase reactions:
image

if you put in CO2 and [*] as the reactants, you still do not get the reaction I specified:
image

it is only when you specify O=C=[*] and O=[*] as REACTANTS that it gives you the right reaction:
image

there are 2 problems, I think, if it is not user error:

  1. There is no third reactant or product entry field so maybe we cannot specify the reactants for this reaction at all with the current layout. if there is a work around where we can include 3-reactant surface reactions that would be great.
  2. we are not seeing surface reactions when we search the gas phase species. maybe this is expected behavior as well, but I would think if my search is less specific I would see all reactions with CO2?
@Tingchenlee
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Tingchenlee commented Mar 25, 2021

similar problems:
If we search
image
the reactions with charged N2O show
image
when you click the 4th reaction
image
the charged N2O shows

@alongd
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alongd commented Mar 31, 2021

I think we should have a check box of whether to consider surface reactions if only gas phase species were given as reactants (doesn't address all of the issues above, though)

@xiaoruiDong
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Thank everyone for the input. @jonwzheng, can we find a time in mid-Apr to discuss and try to solve those issues related to surface reactions.

@rwest
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rwest commented Apr 1, 2021

Adding this here, another problem with surface kinetics search...

the second result of this search
Screen Shot 2021-04-01 at 12 26 23 PM

leads to
UnboundLocalError: local variable 'reverse_kinetics' referenced before assignment

@rwest rwest added the Catalysis Surface reactions/thermo for Catalysis label Apr 5, 2021
@Tingchenlee
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The same UnboundLocalError: local variable 'reverse_kinetics' referenced before assignment error in this reaction
image
The reverse reaction search was ok (It belongs to Surface_Adsorption_Single family)

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Labels
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