Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage

Daejin Kim; Dong Hyun Jung; Hyein Guk; Sang Soo Han; Noejung Park; Kihang Choi; Seung Hoon Choi

doi:10.1016/j.ijhydene.2013.01.054

Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage

Daejin Kim, Dong Hyun Jung, Hyein Guk, Sang Soo Han, Noejung Park, Kihang Choi, Seung Hoon Choi

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

We introduce a new covalent organic polyhedron (COP) containing porphyrinyl groups. The porphyrin based COP (PCOP) is designed by modeling and simulation using 6 tetraaldehyde molecules and 8 triamine molecules combined by 24 imine bonds. Probable molecular crystal structures of the modeled PCOP are suggested by the simulated annealing Monte Carlo simulation method. We found that the predicted crystal structures show large surface areas up to over 6000 m ²/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure. Grand canonical Monte Carlo simulations predict the hydrogen uptakes of these polymorphs of PCOP and the values are from 98 to 262 mg/g for gravimetric uptake and from 45 to 50 kg/m³ for volumetric uptake at 77 K. Hydrogen uptakes of PCOP crystals are comparable to the best records of metal-organic frameworks (164.1 mg/g for NU-100 and 176 mg/g for MOF-210 at 77 K). Hence, PCOP is expected to be applicable to hydrogen storage.

Original language	English
Pages (from-to)	6234-6240
Number of pages	7
Journal	International Journal of Hydrogen Energy
Volume	38
Issue number	14
DOIs	https://doi.org/10.1016/j.ijhydene.2013.01.054
Publication status	Published - 2013 May 10

Bibliographical note

Funding Information:
This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Programs funded by the Ministry of Education, Science, and Technology of Korea . We thank Accelrys Korea for their support of the modeling software.

Keywords

Covalent-organic polyhedra
Density functional theory
Hydrogen storage
Monte Carlo simulation
Porphyrin
Schiff base

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Fuel Technology
Condensed Matter Physics
Energy Engineering and Power Technology

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ijhydene.2013.01.054

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title = "Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage",

abstract = "We introduce a new covalent organic polyhedron (COP) containing porphyrinyl groups. The porphyrin based COP (PCOP) is designed by modeling and simulation using 6 tetraaldehyde molecules and 8 triamine molecules combined by 24 imine bonds. Probable molecular crystal structures of the modeled PCOP are suggested by the simulated annealing Monte Carlo simulation method. We found that the predicted crystal structures show large surface areas up to over 6000 m 2/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure. Grand canonical Monte Carlo simulations predict the hydrogen uptakes of these polymorphs of PCOP and the values are from 98 to 262 mg/g for gravimetric uptake and from 45 to 50 kg/m3 for volumetric uptake at 77 K. Hydrogen uptakes of PCOP crystals are comparable to the best records of metal-organic frameworks (164.1 mg/g for NU-100 and 176 mg/g for MOF-210 at 77 K). Hence, PCOP is expected to be applicable to hydrogen storage.",

keywords = "Covalent-organic polyhedra, Density functional theory, Hydrogen storage, Monte Carlo simulation, Porphyrin, Schiff base",

author = "Daejin Kim and Jung, {Dong Hyun} and Hyein Guk and Han, {Sang Soo} and Noejung Park and Kihang Choi and Choi, {Seung Hoon}",

note = "Funding Information: This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Programs funded by the Ministry of Education, Science, and Technology of Korea . We thank Accelrys Korea for their support of the modeling software.",

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doi = "10.1016/j.ijhydene.2013.01.054",

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journal = "International Journal of Hydrogen Energy",

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AU - Kim, Daejin

AU - Jung, Dong Hyun

AU - Guk, Hyein

AU - Han, Sang Soo

AU - Park, Noejung

AU - Choi, Kihang

AU - Choi, Seung Hoon

N1 - Funding Information: This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Programs funded by the Ministry of Education, Science, and Technology of Korea . We thank Accelrys Korea for their support of the modeling software.

PY - 2013/5/10

Y1 - 2013/5/10

N2 - We introduce a new covalent organic polyhedron (COP) containing porphyrinyl groups. The porphyrin based COP (PCOP) is designed by modeling and simulation using 6 tetraaldehyde molecules and 8 triamine molecules combined by 24 imine bonds. Probable molecular crystal structures of the modeled PCOP are suggested by the simulated annealing Monte Carlo simulation method. We found that the predicted crystal structures show large surface areas up to over 6000 m 2/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure. Grand canonical Monte Carlo simulations predict the hydrogen uptakes of these polymorphs of PCOP and the values are from 98 to 262 mg/g for gravimetric uptake and from 45 to 50 kg/m3 for volumetric uptake at 77 K. Hydrogen uptakes of PCOP crystals are comparable to the best records of metal-organic frameworks (164.1 mg/g for NU-100 and 176 mg/g for MOF-210 at 77 K). Hence, PCOP is expected to be applicable to hydrogen storage.

AB - We introduce a new covalent organic polyhedron (COP) containing porphyrinyl groups. The porphyrin based COP (PCOP) is designed by modeling and simulation using 6 tetraaldehyde molecules and 8 triamine molecules combined by 24 imine bonds. Probable molecular crystal structures of the modeled PCOP are suggested by the simulated annealing Monte Carlo simulation method. We found that the predicted crystal structures show large surface areas up to over 6000 m 2/g and the surface area depends on how to pack PCOP molecules and the resulting pore structure. Grand canonical Monte Carlo simulations predict the hydrogen uptakes of these polymorphs of PCOP and the values are from 98 to 262 mg/g for gravimetric uptake and from 45 to 50 kg/m3 for volumetric uptake at 77 K. Hydrogen uptakes of PCOP crystals are comparable to the best records of metal-organic frameworks (164.1 mg/g for NU-100 and 176 mg/g for MOF-210 at 77 K). Hence, PCOP is expected to be applicable to hydrogen storage.

KW - Covalent-organic polyhedra

KW - Density functional theory

KW - Hydrogen storage

KW - Monte Carlo simulation

KW - Porphyrin

KW - Schiff base

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Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

UN SDGs

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