Adsorption of CO2 by Amine-Functionalized Metal–Organic Frameworks Using GCMC and ReaxFF-Based Metadynamics Simulations
Yongjian Yang,
Yun Kyung Shin,
Hideaki Ooe
et al.
Abstract:Starting from 20 amine-functionalized metal−organic framework (MOF) candidates, we have downselected a few for CO 2 adsorption applications. We developed ReaxFF force fields for these MOFs and applied both Grand canonical Monte Carlo calculation and metadynamics simulations to measure CO 2 adsorption both physically and chemically. On one hand, the CO 2 uptake at high CO 2 concentration is found mostly contributed by physisorption. On the other hand, chemisorption is dominant at low CO 2 concentration (e.g., a… Show more
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