Thermodynamic assessment of carbazole-based organic polycyclic compounds for hydrogen storage applications via a computational approach

Byeong Soo Shin, Chang Won Yoon, Sang Kyu Kwak, Jeong Won Kang

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Liquid organic hydrogen carriers (LOHCs) are promising candidates for storage and transport of renewable energy due to their reversible reaction characteristics. For the proper assessment of candidate molecules, various thermochemical properties are required, and significant experimental efforts are necessary. In this work, we suggest a systematic method for the estimation of thermochemical properties for LOHC candidate molecules combining Density Functional Theory (DFT) calculations, Conductor-like Screening Model (COSMO) and Molecular Dynamics (MD) simulations. We applied the suggested method for the assessment of previously reported LOHC materials. Based on the analysis, new candidates of carbazole-derivative compounds (N-acetylcarbazole, N-phenylcarbazole, N-benzoylcarbazole, and 4-methyl-4H-benzocarbazole) are suggested, and their properties are estimated and reviewed. Calculation results show that these candidates can provide high theoretical hydrogen uptake capacities above 6 wt% and optimal heats of dehydrogenation in the liquid phase. Analysis on the stereoisomerism showed that the structure-selectivity toward less stable stereoisomers of the hydrogen-rich form is preferable for the dehydrogenation process.

Original languageEnglish
JournalInternational Journal of Hydrogen Energy
DOIs
Publication statusAccepted/In press - 2018 Jan 1

Fingerprint

carbazoles
Hydrogen storage
Thermodynamics
organic liquids
Hydrogen
thermodynamics
hydrogen
thermochemical properties
Liquids
Dehydrogenation
dehydrogenation
Molecules
renewable energy
Density functional theory
Molecular dynamics
molecules
Screening
liquid phases
screening
conductors

Keywords

  • Hydrogen storage
  • Liquid organic hydrogen carriers
  • Reaction enthalpy
  • Thermodynamic assessment

ASJC Scopus subject areas

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

Cite this

@article{ae462172853a43ad8b9c230c5f181171,
title = "Thermodynamic assessment of carbazole-based organic polycyclic compounds for hydrogen storage applications via a computational approach",
abstract = "Liquid organic hydrogen carriers (LOHCs) are promising candidates for storage and transport of renewable energy due to their reversible reaction characteristics. For the proper assessment of candidate molecules, various thermochemical properties are required, and significant experimental efforts are necessary. In this work, we suggest a systematic method for the estimation of thermochemical properties for LOHC candidate molecules combining Density Functional Theory (DFT) calculations, Conductor-like Screening Model (COSMO) and Molecular Dynamics (MD) simulations. We applied the suggested method for the assessment of previously reported LOHC materials. Based on the analysis, new candidates of carbazole-derivative compounds (N-acetylcarbazole, N-phenylcarbazole, N-benzoylcarbazole, and 4-methyl-4H-benzocarbazole) are suggested, and their properties are estimated and reviewed. Calculation results show that these candidates can provide high theoretical hydrogen uptake capacities above 6 wt{\%} and optimal heats of dehydrogenation in the liquid phase. Analysis on the stereoisomerism showed that the structure-selectivity toward less stable stereoisomers of the hydrogen-rich form is preferable for the dehydrogenation process.",
keywords = "Hydrogen storage, Liquid organic hydrogen carriers, Reaction enthalpy, Thermodynamic assessment",
author = "Shin, {Byeong Soo} and Yoon, {Chang Won} and Kwak, {Sang Kyu} and Kang, {Jeong Won}",
year = "2018",
month = "1",
day = "1",
doi = "10.1016/j.ijhydene.2018.04.182",
language = "English",
journal = "International Journal of Hydrogen Energy",
issn = "0360-3199",
publisher = "Elsevier Limited",

}

TY - JOUR

T1 - Thermodynamic assessment of carbazole-based organic polycyclic compounds for hydrogen storage applications via a computational approach

AU - Shin, Byeong Soo

AU - Yoon, Chang Won

AU - Kwak, Sang Kyu

AU - Kang, Jeong Won

PY - 2018/1/1

Y1 - 2018/1/1

N2 - Liquid organic hydrogen carriers (LOHCs) are promising candidates for storage and transport of renewable energy due to their reversible reaction characteristics. For the proper assessment of candidate molecules, various thermochemical properties are required, and significant experimental efforts are necessary. In this work, we suggest a systematic method for the estimation of thermochemical properties for LOHC candidate molecules combining Density Functional Theory (DFT) calculations, Conductor-like Screening Model (COSMO) and Molecular Dynamics (MD) simulations. We applied the suggested method for the assessment of previously reported LOHC materials. Based on the analysis, new candidates of carbazole-derivative compounds (N-acetylcarbazole, N-phenylcarbazole, N-benzoylcarbazole, and 4-methyl-4H-benzocarbazole) are suggested, and their properties are estimated and reviewed. Calculation results show that these candidates can provide high theoretical hydrogen uptake capacities above 6 wt% and optimal heats of dehydrogenation in the liquid phase. Analysis on the stereoisomerism showed that the structure-selectivity toward less stable stereoisomers of the hydrogen-rich form is preferable for the dehydrogenation process.

AB - Liquid organic hydrogen carriers (LOHCs) are promising candidates for storage and transport of renewable energy due to their reversible reaction characteristics. For the proper assessment of candidate molecules, various thermochemical properties are required, and significant experimental efforts are necessary. In this work, we suggest a systematic method for the estimation of thermochemical properties for LOHC candidate molecules combining Density Functional Theory (DFT) calculations, Conductor-like Screening Model (COSMO) and Molecular Dynamics (MD) simulations. We applied the suggested method for the assessment of previously reported LOHC materials. Based on the analysis, new candidates of carbazole-derivative compounds (N-acetylcarbazole, N-phenylcarbazole, N-benzoylcarbazole, and 4-methyl-4H-benzocarbazole) are suggested, and their properties are estimated and reviewed. Calculation results show that these candidates can provide high theoretical hydrogen uptake capacities above 6 wt% and optimal heats of dehydrogenation in the liquid phase. Analysis on the stereoisomerism showed that the structure-selectivity toward less stable stereoisomers of the hydrogen-rich form is preferable for the dehydrogenation process.

KW - Hydrogen storage

KW - Liquid organic hydrogen carriers

KW - Reaction enthalpy

KW - Thermodynamic assessment

UR - http://www.scopus.com/inward/record.url?scp=85047220216&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85047220216&partnerID=8YFLogxK

U2 - 10.1016/j.ijhydene.2018.04.182

DO - 10.1016/j.ijhydene.2018.04.182

M3 - Article

AN - SCOPUS:85047220216

JO - International Journal of Hydrogen Energy

JF - International Journal of Hydrogen Energy

SN - 0360-3199

ER -