期刊
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 47, 期 68, 页码 29390-29398出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2022.06.285
关键词
Covalent -organic frameworks; Hydrogen storage; Density functional theory; Grand canonical Monte Carlo
资金
- Science and Technology Project of Henan
- Training Project for Young Backbone Teachers of Henan University of Technology
- National Natural Science Foundation of China
- [202102210003]
- [21420083]
- [11447142]
- [11504088]
The structural characteristics and hydrogen storage properties of five newly reported boron-phosphorus cube based covalent organic frameworks (BP-COFs) with higher valency were investigated using density functional theory (DFT) and molecular simulations. The results revealed that BP-COF-4 and BP-COF-5 had higher hydrogen adsorption capacities than BP-COF-1 to BP-COF-3 at both 77 K and 298 K. Possible methods to improve the H2 adsorption properties of the five BP-COFs were proposed.
With the methods of density functional theory (DFT) and molecular simulations, we have investigated the structural characteristics and hydrogen storage properties of five new reported boron-phosphorus cube based covalent organic frameworks (BP-COFs) with the higher valency. The structural parameters of five BP-COFs were researched by the numeric Monte Carlo (NMC) method, and the hydrogen adsorption properties were studied with grand canonical Monte Carlo (GCMC) simulations under the pressure of 0.1 bar-100 bar at both 77 K and 298 K. The results reveal that BP-COF-4 and BP-COF-5 possess the higher hydrogen adsorption capacities than BP-COF-1 to BP-COF-3 at both 77 K and 298 K. The possible methods to improve the H2 adsorption properties of five BP-COFs are also pro-posed. We hope this study may provide some reference and inspiration for exploring new COFs with the higher valency as high-performance hydrogen storage materials in future (c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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