Computational study of Brønsted acidity in the metal–organic framework UiO-66

Chemical Physics Letters（2022）

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摘要

•Brønsted acidity in the MOF UiO-66 was investigated computationally.•μ1-OH protons were found to be more acidic than μ3-OH.•Explicit solvation and electrostatics analysis provided additional insights.

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关键词

Metal-organic framework,Brønsted acidity,Catalysis,Density functional theory

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