2H-TMDC CO and H adsorption databases

ASE databases with most favorable adsorption sites for H , CO and COOH at four different 2H-TMDC edges calculated by DFT. Initial TMDC structures are selected from the Computational 2D database (C2DB) based on thermodynamic and dynamic stability criteria. The results are presented in the following article:

Pedersen, P. D. et al.,  Trends in CO2 reduction on Transition Metal Dichalcogenide Edges, ACS Catalysis (2023)