A computational study of the interaction of C2 hydrocarbons with CuBTC

Rui Afonso, Jordi Toda,José R.B. Gomes,Michael Fischer,Christopher Campbell,Miguel Jorge

Computational Materials Science（2020）

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摘要

•Adsorbate to CUS distances decrease in the order ethane > ethene ≈ ethyne.•Strength of adsorption increase in the order ethane to ethyne to ethene.•M06-L or B2PLYP-D describe the interactions similarly in case of the cluster model approach.•M06-L and PBE-D3 yield similar results for C2H4 and C2H2 within the periodic model approach.•Ethene and ethyne interactions with the coordinatively metal sites have open shell character.

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关键词

HKUST-1,Adsorption,Separation,Density functional theory,Cluster models,Periodic models,Copper paddlewheel

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