2H-TMDC CO and H adsorption databases
收藏DataCite Commons2023-07-10 更新2025-04-10 收录
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https://data.dtu.dk/articles/dataset/2H-TMDC_CO_and_H_adsorption_databases/21155521
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资源简介：
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: <br> Pedersen, P. D. et al., Trends in CO2 reduction on Transition Metal Dichalcogenide Edges, ACS Catalysis (2023)
提供机构：
Technical University of Denmark
创建时间：
2022-09-19
