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)

ASE数据库中包含了对H、CO和COOH在四种不同2H-过渡金属二硫化物边缘最有利吸附位点的研究结果，这些结果通过密度泛函理论（DFT）计算得出。初始的TMDC结构是基于热力学和动力学稳定性标准，从计算二维数据库（C2DB）中选取。相关研究内容已在以下文章中呈现：Pedersen, P. D. 等人，《过渡金属二硫化物边缘的CO2还原趋势》，ACS催化（2023）。