Shin, Byeong Soo Yoon, Chang Won Kwak, Sang Kyu Kang, Jeong Won 2024-01-19T22:30:21Z 2024-01-19T22:30:21Z 2021-09-03 2018-07-05 0360-3199 https://pubs.kist.re.kr/handle/201004/121162 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. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. English PERGAMON-ELSEVIER SCIENCE LTD CATALYTIC DEHYDROGENATION VIBRATIONAL FREQUENCIES N-ALKYLCARBAZOLES VAPOR-PRESSURES CARRIER RUTHENIUM RELEASE Thermodynamic assessment of carbazole-based organic polycyclic compounds for hydrogen storage applications via a computational approach Article 10.1016/j.ijhydene.2018.04.182 1 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.43, no.27, pp.12158 - 12167 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 43 27 12158 12167 scie scopus 000438325200025 2-s2.0-85047220216 Chemistry, Physical Electrochemistry Energy & Fuels Chemistry Electrochemistry Energy & Fuels Article CATALYTIC DEHYDROGENATION VIBRATIONAL FREQUENCIES N-ALKYLCARBAZOLES VAPOR-PRESSURES CARRIER RUTHENIUM RELEASE Hydrogen storage Liquid organic hydrogen carriers Reaction enthalpy Thermodynamic assessment