Modeling and experimental verification of the thermodynamic properties of hydrogen storage materials

A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas phase. This model is based on first principles chemical and statistical thermodynamics and takes into account structural changes occurring inside...

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Vydané v:	International journal of hydrogen energy Ročník 41; číslo 6; s. 3904 - 3918
Hlavní autori:	Ledovskikh, A.V., Danilov, D.L., Vliex, M., Notten, P.H.L.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Elsevier Ltd 19.02.2016
Predmet:	Chemical potential Computer simulation Exact solutions Gas phase hydrogen storage Hydrogen storage Hydrogen storage materials Lattice gas model Mathematical analysis Mathematical models Modelling Pressure Composition Isotherms Thermodynamics Van 't Hoff Thermodynamics Pressure Composition Isotherms Van 't Hoff Lattice gas model Gas phase hydrogen storage
ISSN:	0360-3199, 1879-3487
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Abstract	A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas phase. This model is based on first principles chemical and statistical thermodynamics and takes into account structural changes occurring inside hydrogen storage materials. A general state equation has been derived considering the chemical potentials of reacting species and volume expansion, from which the equilibrium hydrogen pressure dependence on the absorbed hydrogen content can be calculated. The model is able to predict the classical Van ’t Hoff equation from first-principle analytical expressions and gives more insight into the various hydrogen storage characteristics. Pressure-Composition Isotherms have been simulated for various hydride-forming materials. Excellent agreement between simulation results and experimental data has been found in all cases. •Mathematical modeling of Pressure Composition Isotherms of Hydrogen storage materials.•Thermodynamic model experimentally verified.•Generalized form Van ′t Hoff relationship derived from first principles thermodynamics.•Palladium and intermetallic (non)-stoichiometric compounds modeled.
AbstractList	A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas phase. This model is based on first principles chemical and statistical thermodynamics and takes into account structural changes occurring inside hydrogen storage materials. A general state equation has been derived considering the chemical potentials of reacting species and volume expansion, from which the equilibrium hydrogen pressure dependence on the absorbed hydrogen content can be calculated. The model is able to predict the classical Van 't Hoff equation from first-principle analytical expressions and gives more insight into the various hydrogen storage characteristics. Pressure-Composition Isotherms have been simulated for various hydride-forming materials. Excellent agreement between simulation results and experimental data has been found in all cases. A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas phase. This model is based on first principles chemical and statistical thermodynamics and takes into account structural changes occurring inside hydrogen storage materials. A general state equation has been derived considering the chemical potentials of reacting species and volume expansion, from which the equilibrium hydrogen pressure dependence on the absorbed hydrogen content can be calculated. The model is able to predict the classical Van ’t Hoff equation from first-principle analytical expressions and gives more insight into the various hydrogen storage characteristics. Pressure-Composition Isotherms have been simulated for various hydride-forming materials. Excellent agreement between simulation results and experimental data has been found in all cases. •Mathematical modeling of Pressure Composition Isotherms of Hydrogen storage materials.•Thermodynamic model experimentally verified.•Generalized form Van ′t Hoff relationship derived from first principles thermodynamics.•Palladium and intermetallic (non)-stoichiometric compounds modeled.
Author	Vliex, M. Notten, P.H.L. Danilov, D.L. Ledovskikh, A.V.
Author_xml	– sequence: 1 givenname: A.V. surname: Ledovskikh fullname: Ledovskikh, A.V. organization: Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 2 givenname: D.L. surname: Danilov fullname: Danilov, D.L. organization: Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 3 givenname: M. orcidid: 0000-0003-0251-4817 surname: Vliex fullname: Vliex, M. organization: Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands – sequence: 4 givenname: P.H.L. surname: Notten fullname: Notten, P.H.L. email: P.H.L.Notten@tue.nl organization: Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, The Netherlands
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Snippet	A new mathematical model has been developed describing the thermodynamics of the hydrogen absorption and desorption process in Metal Hydrides via the gas...
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SubjectTerms	Chemical potential Computer simulation Exact solutions Gas phase hydrogen storage Hydrogen storage Hydrogen storage materials Lattice gas model Mathematical analysis Mathematical models Modelling Pressure Composition Isotherms Thermodynamics Van 't Hoff
Title	Modeling and experimental verification of the thermodynamic properties of hydrogen storage materials
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