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

<p>Dataset from J. Am. Chem. Soc. paper: H and CO Co-induced Roughening of Cu Surface in CO2 Electroreduction Conditions</p> <p>&nbsp;</p> <ul> <li>GCGA.zip <ul> <li>step1_init_gen<br>random structure generation for the initial population of the GCGA search</li> <li>step2_init_opt<br>&nbsp;batch optimization of the initial population</li> <li>step3_gcga<br>GCGA search</li> <li>result<br>ASE database of all sampled structures from GCGA searches for Cu (100), (111), and (711)</li> </ul> </li> <li>GCDFT.zip <ul> <li>input_example<br>input files for surface charging calculations of optimized slabs</li> <li>result<br>ASE database of all GCDFT-calculated low energy local minima for Cu (100), (111), and (711)</li> </ul> </li> <li>MC_LSV.zip <ul> <li>input_example<br>input files for running a simulated cathodic scan using the quasi-kinetic MC</li> <li>result_parsed<br>trajectory of key info of each simulation</li> </ul> </li> <li>MC_CA.zip <ul> <li>input_example<br>input files for running a constant potential simulation using the quasi-kinetic MC</li> <li>result_parsed<br>trajectory of key info of each simulation</li> </ul> </li> </ul> <p>GCGA and GCDFT calculations are performed using the workflow or wrapper in the GOCIA package (https://github.com/zishengz/gocia)</p>