DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Implementing the Blowers–Masel Approximation to Scale Activation Energy Based on Reaction Enthalpy in Mean-Field Microkinetic Modeling for Catalytic Methane Partial Oxidation

Journal Article · · ACS Catalysis

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
2349183
Alternate ID(s):
OSTI ID: 2471429
Journal Information:
ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 10 Vol. 14; ISSN 2155-5435
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (44)

Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation journal May 2021
Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation journal February 2011
Acid and Basic Catalysis. journal October 1928
Heterogeneous Catalysis: Enabling a Sustainable Future journal March 2021
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties journal April 2012
Microkinetic Modeling: A Tool for Rational Catalyst Design journal November 2020
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols journal October 2013
An ab Initio Calculation of the Potential for the Interaction of a Hydrogen Atom with an Ethane Molecule journal September 1999
An object-oriented scripting interface to a legacy electronic structure code journal January 2002
Microkinetic Modeling and Reduced Rate Expression of the Water–Gas Shift Reaction on Nickel journal July 2018
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage Effects journal July 2019
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces journal July 2007
Extensions of the Marcus equation for the prediction of approximate transition state geometries in hydrogen transfer and methyl transfer reactions journal November 2000
Brønsted–Evans–Polanyi and Transition State Scaling Relations of Furan Derivatives on Pd(111) and Their Relation to Those of Small Molecules journal December 2013
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms journal June 2016
Partial oxidation of methane to synthesis gas using carbon dioxide journal July 1991
Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling journal October 2021
Catalysis-Hub.org, an open electronic structure database for surface reactions journal May 2019
Kinetic and Thermodynamic Sensitivity Analysis of the NO-Sensitised Oxidation of Methane journal June 1996
Engineering approximations for activation energies in hydrogen transfer reactions journal October 2000
Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations journal April 2006
Microkinetic modeling in electrocatalysis: Applications, limitations, and recommendations for reliable mechanistic insights journal December 2021
SciPy 1.0: fundamental algorithms for scientific computing in Python journal February 2020
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces journal November 2013
A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum journal August 2007
Inertia and driving force of chemical reactions journal January 1938
Comprehensive H2/O2 kinetic model for high-pressure combustion journal December 2011
The Degree of Rate Control: A Powerful Tool for Catalysis Research journal March 2017
Sensitivity analysis, uncertainty quantification, and optimization for thermochemical properties in chemical kinetic combustion models journal January 2019
Table of Recommended Rate Constants for Chemical Reactions Occurring in Combustion report April 1980
Selectivity of Synthesis Gas Conversion to C 2+ Oxygenates on fcc(111) Transition-Metal Surfaces journal March 2018
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Methane catalytic partial oxidation on autothermal Rh and Pt foam catalysts: Oxidation and reforming zones, transport effects, and approach to thermodynamic equilibrium journal July 2007
Comparison of Coverage-Dependent Binding Energy Models for Mean-Field Microkinetic Rate Predictions journal December 2019
Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO 2 Hydrogenation on Ni(111) journal August 2021
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis journal May 2004
Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane journal June 2021
Brønsted–Evans–Polanyi relation for CO oxidation on metal oxides following the Mars–van Krevelen mechanism journal September 2019
Rate-Based Construction of Kinetic Models for Complex Systems journal May 1997
Pressure and temperature dependence of the reaction of vinyl radical with alkenes II: Measured rates and predicted product distributions for vinyl+propene journal January 2009
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal June 2012
Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis journal February 2008
Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum journal August 2019