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Add thermo and kinetics data for electrocatalytic CO2 reduction #677

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ssun30 wants to merge 3 commits into ReactionMechanismGenerator:main from ssun30:CO2RR

+852 −203

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ssun30 commented Jan 23, 2025

Add thermo data for adsorbates on Ag(111) and Cu(111) surfaces.
Add kinetics data for PCET reactions during the CO2 reduction process.

Raw DFT data calculated by Manish Kumar Kothakonda and Colin Gallagher from Northeastern University. Converted to RMG data format by Su Sun.

ssun30 added the Status: WIP label

ssun30 self-assigned this

ssun30 added 3 commits

January 28, 2025 15:44


          Added dummy solvent to remove solvent effects

ae01b1e


          Added adsorbate thermo library on Ag111 from DFT

3668f40


          TEMP: add CO2RR DFT Ag111 Kinetics Library

bb5c3b8

ssun30 force-pushed the CO2RR branch from 654e631 to bb5c3b8 Compare

January 28, 2025 20:45

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