Comprehensive thermodynamic study of alkyl-biphenyls as a promising liquid organic hydrogen carriers

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Comprehensive thermodynamic study of alkyl-biphenyls as a promising liquid organic hydrogen carriers. / Samarov, Artemiy A. ; Verevkin, Sergey P. .

в: Journal of Chemical Thermodynamics, Том 174, 106872, 11.2022.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{5656150bcbe14ca0ac680005e01373fc,

title = "Comprehensive thermodynamic study of alkyl-biphenyls as a promising liquid organic hydrogen carriers",

abstract = "Finding suitable hydrogen carriers is a real challenge for science and engineering. Alkyl-biphenyls have sufficient hydrogen storage density and are not expensive. Experimental and theoretical thermochemical studies (vapour pressure measurements and combustion calorimetry) of mono- and di-alkyl-substituted biphenyls were carried out. The standard molar vaporization enthalpies were derived from the temperature dependence of the vapor pressures measured by the transpiration method. The thermodynamic data on phase transitions (crystal-gas, crystal-liquid, and liquid–gas) available in the literature were collected and evaluated. High-level quantum-chemical methods (G3MP2 and G4) were used both to check the experimental values of the enthalpies of isomerization reactions and to estimate the enthalpies of hydrogenation/dehydrogenation reactions of mono- and di-alkyl-substituted biphenyls.",

keywords = "Vapour pressure, Combustion calorimetry, Enthalpy of formation, Enthalpies of phase transitions, Quantum-chemical calculations, Structure–property relationships",

author = "Samarov, {Artemiy A.} and Verevkin, {Sergey P.}",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier Ltd",

year = "2022",

month = nov,

doi = "10.1016/j.jct.2022.106872",

language = "English",

volume = "174",

journal = "Journal of Chemical Thermodynamics",

issn = "0021-9614",

publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Comprehensive thermodynamic study of alkyl-biphenyls as a promising liquid organic hydrogen carriers

AU - Samarov, Artemiy A.

AU - Verevkin, Sergey P.

PY - 2022/11

Y1 - 2022/11

N2 - Finding suitable hydrogen carriers is a real challenge for science and engineering. Alkyl-biphenyls have sufficient hydrogen storage density and are not expensive. Experimental and theoretical thermochemical studies (vapour pressure measurements and combustion calorimetry) of mono- and di-alkyl-substituted biphenyls were carried out. The standard molar vaporization enthalpies were derived from the temperature dependence of the vapor pressures measured by the transpiration method. The thermodynamic data on phase transitions (crystal-gas, crystal-liquid, and liquid–gas) available in the literature were collected and evaluated. High-level quantum-chemical methods (G3MP2 and G4) were used both to check the experimental values of the enthalpies of isomerization reactions and to estimate the enthalpies of hydrogenation/dehydrogenation reactions of mono- and di-alkyl-substituted biphenyls.

AB - Finding suitable hydrogen carriers is a real challenge for science and engineering. Alkyl-biphenyls have sufficient hydrogen storage density and are not expensive. Experimental and theoretical thermochemical studies (vapour pressure measurements and combustion calorimetry) of mono- and di-alkyl-substituted biphenyls were carried out. The standard molar vaporization enthalpies were derived from the temperature dependence of the vapor pressures measured by the transpiration method. The thermodynamic data on phase transitions (crystal-gas, crystal-liquid, and liquid–gas) available in the literature were collected and evaluated. High-level quantum-chemical methods (G3MP2 and G4) were used both to check the experimental values of the enthalpies of isomerization reactions and to estimate the enthalpies of hydrogenation/dehydrogenation reactions of mono- and di-alkyl-substituted biphenyls.

KW - Vapour pressure

KW - Combustion calorimetry

KW - Enthalpy of formation

KW - Enthalpies of phase transitions

KW - Quantum-chemical calculations

KW - Structure–property relationships

UR - http://www.scopus.com/inward/record.url?scp=85135523114&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/fa2cb89e-6768-38ae-8e90-8df24834c0d4/

U2 - 10.1016/j.jct.2022.106872

DO - 10.1016/j.jct.2022.106872

M3 - Article

VL - 174

JO - Journal of Chemical Thermodynamics

JF - Journal of Chemical Thermodynamics

SN - 0021-9614

M1 - 106872

ER -

ID: 100211946