ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
LHM & ERM NO oxidation and the adsorption configurations of NO2* bidentate
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 127
- Forks
- 160
- Avg merge
- 6d 2h
- Merged PRs (30d)
- 2
Description
Inspired by this paper, NO oxidation can proceed by
NO* + O* <=> NO2*Langmuir–Hinshelwood Mechanism(LHM)NOgas + O* <=> NO2*Eley–Rideal Mechanism (ERM)
This paper also proposed a more stable O,O' bidentate structure of NO2 adsorbate on the bimetallic surface that

We have thermo data for both structures, it can be found by searching these two adjcencyLists

multiplicity 2
1 O u0 p2 c0 {3,S} {5,S}
2 O u1 p2 c0 {3,S}
3 N u0 p1 c0 {1,S} {2,S} {4,S}
4 X u0 p0 c0 {3,S}
5 X u0 p0 c0 {1,S}
and

multiplicity 2
1 O u0 p2 c0 {3,S} {5,S}
2 O u0 p2 c0 {3,S} {4,S}
3 N u1 p1 c0 {1,S} {2,S}
4 X u0 p0 c0 {2,S}
5 X u0 p0 c0 {1,S}
Presently, we don’t have a family or library to deal with these mechanisms (both LHM and ERM). One similar template is from the Surface_Dissociation family
*1--*2 *1 *2 *O--*N=O *O *N=O
| ----> || | which is | ----> || |
~*3~ + ~*4~~ ~*3~ + ~*4~~ ~*3~ + ~*4~~ ~*3~ + ~*4~~
Another similar one is in the Surface_Bidentate_Dissociation family
*1--*2 *1 + *2 *O--*N-O *O + *N-O
| | ----> || || and | | ----> || ||
~*3~~*4~~ ~*3~~ + ~*4~~ ~*3~~*4~~ ~*3~~ + ~*4~~
while X=N-O is not a representative species in RMG and we don't have thermo data of this adsorbate

Maybe we can consider a template or library like this?
*1 *2=*5 *1--*2-*5 *O *N=*O *O--*N-*O
|| | ----> | | and || | ----> | |
~*3~ + ~*4~~ ~*3~~*4~~ ~*3~ + ~*4~~ ~*3~~*4~~
One more thing to discuss is the value of sticking coefficient for reaction NO2gas + * <=> NO2* reported in table I, which is:
A= ((2.24E2 /bar)/ s)(2.483E-9 mol/cm2)sqrt(2pi46 g/mol * molar gas constant * 298 kelvin)= 1.4884E-6
Comparing the value reported in RMG is A= 0.2, which is very different.

I am not confident with this value and not sure if we could include this in the training reactions.
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by reviewing the Surface_Dissociation and Surface_Bidentate_Dissociation families, then inspect the two supplied adjacencyLists and their thermo data. The work is complete only when the intended LHM and ERM representations, bidentate adsorption configurations, and the proposed NO2 sticking coefficient or training-reaction treatment are explicitly decided and supported.
Written by the indexing model from the issue text.
Assessment
- Domain
- databases
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100