Dataset from J. Am. Chem. Soc. paper: H and CO Co-induced Roughening of Cu Surface in CO2 Electroreduction Conditions

Dataset from J. Am. Chem. Soc. paper: H and CO Co-induced Roughening of Cu Surface in CO2 Electroreduction Conditions

• GCGA.zip
  • step1_init_gen
    random structure generation for the initial population of the GCGA search
  • step2_init_opt
     batch optimization of the initial population
  • step3_gcga
    GCGA search
  • result
    ASE database of all sampled structures from GCGA searches for Cu (100), (111), and (711)
• GCDFT.zip
  • input_example
    input files for surface charging calculations of optimized slabs
  • result
    ASE database of all GCDFT-calculated low energy local minima for Cu (100), (111), and (711)
• MC_LSV.zip
  • input_example
    input files for running a simulated cathodic scan using the quasi-kinetic MC
  • result_parsed
    trajectory of key info of each simulation
• MC_CA.zip
  • input_example
    input files for running a constant potential simulation using the quasi-kinetic MC
  • result_parsed
    trajectory of key info of each simulation

GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)