Theoretical investigation of CO₂ capture in the MIL-88 series: effects of organic linker modification.

ABSTRACT: CO₂ capture is a crucial strategy to mitigate global warming and protect a sustainable environment. Metal-organic frameworks with large surface area, high flexibility, and reversible adsorption and desorption of gases are good candidates for CO₂ capture. Among the synthesized metal-organic frameworks, the MIL-88 series has attracted our attention due to their excellent stability. However, a systematic investigation of CO₂ capture in the MIL-88 series with different organic linkers is not available. Therefore, we clarified the topic via two sections: (1) elucidate physical insights into the CO₂@MIL-88 interaction by van der Waals-dispersion correction density functional theory calculations, and (2) quantitatively study the CO₂ ca

SUBMITTER: Huynh NTX 

PROVIDER: S-EPMC10204073 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature