Kinetic Search Error of N#N.[Pt] Species

ReactionMechanismGenerator / RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

http://reactionmechanismgenerator.github.io/RMG-Py/

Other

395 stars 227 forks source link

Kinetic Search Error of N#N.[Pt] Species #2067

Closed Tingchenlee closed 3 years ago

Tingchenlee commented 3 years ago

Bug Description

The reverse reaction of N2 surface adsorption, which is: N2_X <=> N2 + X cannot be found by using Kinetic Search. While the forward reaction can be found in the Kinetic Search, which is shown as a surface_Adsorption_vdW reaction.

How To Reproduce

In Kinetic Search, set Reactant#1 as: 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} 3 X u0 p0 c0

Expected Behavior

RMG can calculate the rate of N2 surface desorption

Tingchenlee commented 3 years ago

The Issue was solved by https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2062