2H-TMDC CO and H adsorption databases
dataset
posted on 2023-02-01, 10:19 authored by Pernille PedersenPernille Pedersen, Heine Anton HansenHeine Anton Hansen, Tejs VeggeTejs Vegge, Thomas BligaardThomas BligaardASE 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)
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