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Updated: May 25, 2026

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
11:38

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

Published on: February 1, 2020

原子点電荷の効率的な割り当てに基づく材料スクリーニングを使用して,高度に選択的なCO2/N2吸収のためのMOFを見つける

Emmanuel Haldoupis1, Sankar Nair, David S Sholl

  • 1School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive, Atlanta, Georgia 30332-0100, USA.

Journal of the American Chemical Society
|February 15, 2012
PubMed
まとめ

この研究は,多数の金属有機フレームワーク (MOF) で二酸化炭素 (CO2) と窒素 (N2) の吸収を効率的にシミュレートします. 2つのMOFは,優れたCO2選択性を示し,煙ガスからCO2を捕獲するための拡散限界はありません.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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