Test of the formal basis of Arrhenius law with heat capacities

Michel, Denis

doi:10.1016/j.physa.2018.06.125

Cited by 14 publications

(9 citation statements)

References 9 publications

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“…What is more, the classic Arrhenius form of reaction rate constants is defined as follows − where k , A , T , n , E , and R are the reaction rate constant, pre-exponential factor, temperature, power exponent, activation energy at 0 K, and gas constant, respectively.…”

Section: Computational Details and Analysis Aspectsmentioning

confidence: 99%

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O

Wang

2022

ACS Appl. Mater. Interfaces

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The energy barrier of CO 2 chemically adsorbed on hexagonal boron nitride (h-BN) is relatively big. In order to cut down the energy barriers and facilitate fast adsorption of CO 2 , it is necessary to apply catalysts as a promoter. In this study, single-atom iron is introduced as the catalyst to reduce the energy barriers of CO 2 adsorbed on pure/doped h-BN. Through density functional theory calculations, catalytic reaction mechanisms, stability of single-atom iron fixed on adsorbents, CO 2 adsorption characteristics, and features of thermodynamics/reaction dynamics during adsorption processes are fully investigated to explain the catalytic effects of single-atom iron on CO 2 chemisorption. According to calculations, when CO 2 and OH − get into activated states (i.e., CO 2•− and • OH) with the help of single-atom iron, their chemical activities will be promoted to a large degree, which makes the transition state (TS) energy barrier of HCO 3 − to decrease by 92.54%. In the meantime, it is proved that single-atom iron could be stably fixed on doped h-BN with the binding energy larger than 2 eV to achieve sustainable catalysis. With the presence of single-atom iron, TS energy barriers of CO 2 adsorbed on h-BN with the presence of H 2 O decreased by 94.39, 78.87, and 30.63% over pure h-BN, 3C-doped h-BN, and 3N-doped h-BN, respectively. In the meantime, thermodynamic analyses indicate that TS energy barriers are mainly determined by element doping and temperatures are a little beneficial to the reduction of TS energy barriers. With the above aspects combined, the results of this study could supply crucial information for massively and quickly capturing CO 2 in real industries.

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Section: Computational Details and Analysis Aspectsmentioning

confidence: 99%

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O

Wang

2022

ACS Appl. Mater. Interfaces

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“…However, both approaches have different interpretations of the kinetic parameters, but they are both based upon the Boltzmann statistical theory of energy distribution. Furthermore, Michel [64,65] connects the statistical theory for kinetics to thermodynamics through a probabilistic rate theory and solves what the author calls the "inconsistencies of the theories".…”

Section: Applying the Kinetic Model To A Solid Reactionmentioning

confidence: 99%

Origin and Justification of the Use of the Arrhenius Relation to Represent the Reaction Rate of the Thermal Decomposition of a Solid

et al. 2021

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Degradation models are commonly used to describe the generation of combustible gases when predicting fire behavior. A model may include many sub-models, such as heat and mass transfer models, pyrolysis models or mechanical models. The pyrolysis sub-models require the definition of a decomposition mechanism and the associated reaction rates. Arrhenius-type equations are commonly used to quantify the reaction rates. Arrhenius-type equations allow the representation of chemical decomposition as a function of temperature. This representation of the reaction rate originated from the study of gas-phase reactions, but it has been extrapolated to liquid and solid decomposition. Its extension to solid degradation needs to be justified because using an Arrhenius-type formulation implies important simplifications that are potentially questionable. This study describes these simplifications and their potential consequences when it comes to the quantification of solid-phase reaction rates. Furthermore, a critical analysis of the existing thermal degradation models is presented to evaluate the implications of using an Arrhenius-type equation to quantify mass-loss rates and gaseous fuel production for fire predictions.

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“…Another model used to measure the quadratic dependence of the apparent viscosity with temperature is the Poiseuille model, shown in Eqn. ( 23) (Michel et al, 2018):…”

Section: Phenomenology Of Rotary Disksmentioning

confidence: 99%

Rheokinetic and efectiveness during the phenol removal in mescal vinasses with a rotary disks photocatalytic reactor (RDPR)

Gines-Palestino¹,

Rosa²,

Montalvo-Romero³

et al. 2019

Rev.Mex.Ing.Quim.

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Test of the formal basis of Arrhenius law with heat capacities

Cited by 14 publications

References 9 publications

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O

Origin and Justification of the Use of the Arrhenius Relation to Represent the Reaction Rate of the Thermal Decomposition of a Solid

Rheokinetic and efectiveness during the phenol removal in mescal vinasses with a rotary disks photocatalytic reactor (RDPR)

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Test of the formal basis of Arrhenius law with heat capacities

Cited by 14 publications

References 9 publications

Fe-Catalyzed CO2Adsorption over Hexagonal Boron Nitride with the Presence of H2O

Fe-Catalyzed CO2Adsorption over Hexagonal Boron Nitride with the Presence of H2O

Origin and Justification of the Use of the Arrhenius Relation to Represent the Reaction Rate of the Thermal Decomposition of a Solid

Rheokinetic and efectiveness during the phenol removal in mescal vinasses with a rotary disks photocatalytic reactor (RDPR)

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Product

Resources

About

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O

Fe-Catalyzed CO₂Adsorption over Hexagonal Boron Nitride with the Presence of H₂O