Computational Screening of Covalent Organic Frameworks for Hydrogen Storage

Year 2020, Volume: 7 Issue: 1, 65 - 76, 15.02.2020

Ezgi Gülçay İlknur Erucar Findikci

https://doi.org/10.18596/jotcsa.565460

Cited By: 3

Abstract

Covalent Organic
Frameworks (COFs) have been considered as promising materials for gas storage
applications due to their highly porous structures and tunable characteristics.
In this work, high-throughput molecular simulations were performed to screen
the recent Computation-Ready Experimental COF Database (CoRE-COF) for H₂
storage a first time in the literature. Predictions for H₂ uptakes
were first compared with the experimental data of several COFs. Motivated from
the good agreement between simulations and experiments, we performed Grand Canonical
Monte Carlo (GCMC) simulations to compute volumetric H₂ uptakes of
296 COFs at various temperatures and pressures and identified the best
candidates which exhibit a superior performance for H₂ storage. COFs
outperformed several well-known MOFs such as HKUST-1, NU-125, NU-1000 series,
NOTT-112 and UiO-67 at 100bar/77K adsorption and 5bar/160K desorption
conditions. We also examined the
effect of Feynman-Hibbs correction on simulated H₂ isotherms and H₂
working capacities of COFs to consider quantum effects at low temperatures.
Results showed that the Feynman-Hibbs corrections do not affect the ranking of materials based on H₂
working capacities, but slightly affect the predictions of H₂ adsorption
isotherms. We
finally examined the structure-performance relations and showed that density
and porosity are highly correlated with the volumetric H₂ working
capacities of COFs. Results of this study will be highly
useful in guiding future research and focusing experimental efforts on the
best COF adsorbents identified in this study. 

 

Keywords

Covalent organic frameworks, molecular simulations, hydrogen storage, working capacity, adsorption

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