Pulse response analysis using the Y-procedure: A data science approach
Abstract
We report that pulse response experiments can provide a wealth of data for transient kinetic studies of gas phase heterogeneous reactions, with the ability to paint a detailed picture of intrinsic reaction kinetics pertaining to complex catalytic mechanisms. A novel framework called the Y-Procedure was developed by Yablonsky et al. to extract information from non-steady-state kinetic data (Yablonsky et al., 2007). The Y-Procedure reconstructs the chemical transformation rate and gas composition in the catalytic zone with no a priori assumptions on the kinetic model and is used to relate changes in catalytic reaction rates and kinetic parameters to changes in a catalyst’s surface composition. This paper provides a detailed description of the data science work flow implemented in the Y-procedure through an experimental example of oxygen adsorption on platinum. Lastly, this powerful method, along with a robust list of pre-processing methodology, will enable deeper understanding of kinetic processes and mechanism to be derived from the TAP pulse response technique.
- Authors:
-
- Idaho National Lab. (INL), Idaho Falls, ID (United States). Energy & Environment Science and Technology; Center for Advanced Energy Studies, Idaho Falls, ID (United States)
- Idaho National Lab. (INL), Idaho Falls, ID (United States). Energy & Environment Science and Technology
- Univ. of Oslo (Norway). Centre for Materials Science and Nanotechnology (SMN), Department of Chemistry
- Washington Univ., St. Louis, MO (United States). Department of Chemical Engineering
- Ghent University (Belgium). Department of Mathematical Analysis
- Publication Date:
- Research Org.:
- Idaho National Laboratory (INL), Idaho Falls, ID (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office
- OSTI Identifier:
- 1478468
- Alternate Identifier(s):
- OSTI ID: 1495270
- Report Number(s):
- INL/JOU-18-44371-Rev001
Journal ID: ISSN 0009-2509
- Grant/Contract Number:
- AC07-05ID14517
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Chemical Engineering Science
- Additional Journal Information:
- Journal Volume: 192; Journal Issue: C; Journal ID: ISSN 0009-2509
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 03 NATURAL GAS; TAP Reactor
Citation Formats
Kunz, M. Ross, Borders, Tammie, Redekop, Evgeniy, Yablonsky, Gregory S., Constales, Denis, Wang, Lucun, and Fushimi, Rebecca. Pulse response analysis using the Y-procedure: A data science approach. United States: N. p., 2018.
Web. doi:10.1016/j.ces.2018.06.078.
Kunz, M. Ross, Borders, Tammie, Redekop, Evgeniy, Yablonsky, Gregory S., Constales, Denis, Wang, Lucun, & Fushimi, Rebecca. Pulse response analysis using the Y-procedure: A data science approach. United States. https://doi.org/10.1016/j.ces.2018.06.078
Kunz, M. Ross, Borders, Tammie, Redekop, Evgeniy, Yablonsky, Gregory S., Constales, Denis, Wang, Lucun, and Fushimi, Rebecca. 2018.
"Pulse response analysis using the Y-procedure: A data science approach". United States. https://doi.org/10.1016/j.ces.2018.06.078. https://www.osti.gov/servlets/purl/1478468.
@article{osti_1478468,
title = {Pulse response analysis using the Y-procedure: A data science approach},
author = {Kunz, M. Ross and Borders, Tammie and Redekop, Evgeniy and Yablonsky, Gregory S. and Constales, Denis and Wang, Lucun and Fushimi, Rebecca},
abstractNote = {We report that pulse response experiments can provide a wealth of data for transient kinetic studies of gas phase heterogeneous reactions, with the ability to paint a detailed picture of intrinsic reaction kinetics pertaining to complex catalytic mechanisms. A novel framework called the Y-Procedure was developed by Yablonsky et al. to extract information from non-steady-state kinetic data (Yablonsky et al., 2007). The Y-Procedure reconstructs the chemical transformation rate and gas composition in the catalytic zone with no a priori assumptions on the kinetic model and is used to relate changes in catalytic reaction rates and kinetic parameters to changes in a catalyst’s surface composition. This paper provides a detailed description of the data science work flow implemented in the Y-procedure through an experimental example of oxygen adsorption on platinum. Lastly, this powerful method, along with a robust list of pre-processing methodology, will enable deeper understanding of kinetic processes and mechanism to be derived from the TAP pulse response technique.},
doi = {10.1016/j.ces.2018.06.078},
url = {https://www.osti.gov/biblio/1478468},
journal = {Chemical Engineering Science},
issn = {0009-2509},
number = C,
volume = 192,
place = {United States},
year = {Sat Jun 30 00:00:00 EDT 2018},
month = {Sat Jun 30 00:00:00 EDT 2018}
}
Web of Science
Works referenced in this record:
Temporal Analysis of Products Study of HCl Oxidation on Copper- and Ruthenium-Based Catalysts
journal, September 2010
- Amrute, Amol P.; Mondelli, Cecilia; Hevia, Miguel A. G.
- The Journal of Physical Chemistry C, Vol. 115, Issue 4
Role of intermediates in reaction pathways from ethene to hydrocarbons over H-ZSM-5
journal, May 2017
- Batchu, Rakesh; Galvita, Vladimir V.; Alexopoulos, Konstantinos
- Applied Catalysis A: General, Vol. 538
Oxidative coupling of methane—A complex surface/gas phase mechanism with strong impact on the reaction engineering
journal, June 2014
- Beck, Benjamin; Fleischer, Vinzenz; Arndt, Sebastian
- Catalysis Today, Vol. 228
20 Years of recycle reactors in reaction engineering
journal, July 1984
- Berty, Jozsef M.
- Plant/Operations Progress, Vol. 3, Issue 3
Robust Locally Weighted Regression and Smoothing Scatterplots
journal, December 1979
- Cleveland, William S.
- Journal of the American Statistical Association, Vol. 74, Issue 368
Multi-zone TAP-reactors theory and application: I. The global transfer matrix equation
journal, January 2001
- Constales, D.; Yablonsky, G. S.; Marin, G. B.
- Chemical Engineering Science, Vol. 56, Issue 1
Multi-zone TAP-reactors theory and application: II. The three-dimensional theory
journal, March 2001
- Constales, D.; Yablonsky, G. S.; Marin, G. B.
- Chemical Engineering Science, Vol. 56, Issue 5
Multi-zone TAP-reactors theory and application. III Multi-response theory and criteria of instantaneousness
journal, September 2004
- Constales, D.; Yablonsky, G. S.; Marin, G. B.
- Chemical Engineering Science, Vol. 59, Issue 17
Multi-zone TAP-reactors theory and application IV. Ideal and non-ideal boundary conditions
journal, March 2006
- Constales, D.; Shekhtman, S. O.; Yablonsky, G. S.
- Chemical Engineering Science, Vol. 61, Issue 6
Precise non-steady-state characterization of solid active materials with no preliminary mechanistic assumptions
journal, December 2017
- Constales, Denis; Yablonsky, Gregory S.; Wang, Lucun
- Catalysis Today, Vol. 298
Transient Kinetics from the Tap Reactor System: Application to the Oxidation of Propylene to Acrolein
journal, June 1995
- Creten, G.; Lafyatis, D. S.; Froment, G. F.
- Journal of Catalysis, Vol. 154, Issue 1
The Thermodynamics of the Steady State
journal, September 1952
- Denbigh, K. G.; Callen, Herbert B.
- American Journal of Physics, Vol. 20, Issue 6
Heterogeneous Catalysis: A Central Science for a Sustainable Future
journal, March 2017
- Friend, Cynthia M.; Xu, Bingjun
- Accounts of Chemical Research, Vol. 50, Issue 3
Linearization and Scatter-Correction for Near-Infrared Reflectance Spectra of Meat
journal, May 1985
- Geladi, P.; MacDougall, D.; Martens, H.
- Applied Spectroscopy, Vol. 39, Issue 3
Temporal Analysis of Products (TAP)—A Unique Catalyst Evaluation System with Submillisecond Time Resolution
journal, February 1988
- Gleaves, J. T.; Ebner, J. R.; Kuechler, T. C.
- Catalysis Reviews, Vol. 30, Issue 1
TAP-2: An interrogative kinetics approach
journal, October 1997
- Gleaves, John T.; Yablonskii, Gregory S.; Phanawadee, Phungphai
- Applied Catalysis A: General, Vol. 160, Issue 1
Temporal analysis of products (TAP)—Recent advances in technology for kinetic analysis of multi-component catalysts
journal, January 2010
- Gleaves, John T.; Yablonsky, Gregory; Zheng, Xiaolin
- Journal of Molecular Catalysis A: Chemical, Vol. 315, Issue 2
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions
journal, November 2016
- Kalz, Kai F.; Kraehnert, Ralph; Dvoyashkin, Muslim
- ChemCatChem, Vol. 9, Issue 1
Mechanism and Kinetics of Direct N 2 O Decomposition over Fe−MFI Zeolites with Different Iron Speciation from Temporal Analysis of Products
journal, November 2006
- Kondratenko, Evgenii V.; Pérez-Ramírez, Javier
- The Journal of Physical Chemistry B, Vol. 110, Issue 45
Selective oxidation of CH4 and C2H6 over a mixed oxygen ion and electron conducting perovskite—A TAP and membrane reactors study
journal, January 2009
- Kondratenko, Evgenii V.; Wang, Haihui; Kondratenko, Vita A.
- Journal of Molecular Catalysis A: Chemical, Vol. 297, Issue 2
The new breed of cutting-edge catalysts
journal, September 2016
- Lim, XiaoZhi
- Nature, Vol. 537, Issue 7619
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends
journal, February 2015
- Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J.
- Catalysis Letters, Vol. 145, Issue 3
TAP studies of CO oxidation over CuMnOX and Au/CuMnOX catalysts
journal, November 2010
- Morgan, Kevin; Cole, Kieran J.; Goguet, Alexandre
- Journal of Catalysis, Vol. 276, Issue 1
Forty years of temporal analysis of products
journal, January 2017
- Morgan, K.; Maguire, N.; Fushimi, R.
- Catalysis Science & Technology, Vol. 7, Issue 12
Locally weighted regression and scatter correction for near-infrared reflectance data
journal, April 1990
- Naes, Tormod.; Isaksson, Tomas.; Kowalski, Bruce.
- Analytical Chemistry, Vol. 62, Issue 7
Evolution, achievements, and perspectives of the TAP technique
journal, March 2007
- Perezramirez, J.; Kondratenko, E.
- Catalysis Today, Vol. 121, Issue 3-4
The Y-Procedure methodology for the interpretation of transient kinetic data: Analysis of irreversible adsorption
journal, December 2011
- Redekop, Evgeniy A.; Yablonsky, Gregory S.; Constales, Denis
- Chemical Engineering Science, Vol. 66, Issue 24
Momentary Equilibrium in Transient Kinetics and Its Application for Estimating the Concentration of Catalytic Sites
journal, June 2013
- Redekop, Evgeniy A.; Yablonsky, Gregory S.; Galvita, Vladimir V.
- Industrial & Engineering Chemistry Research, Vol. 52, Issue 44
Elucidating complex catalytic mechanisms based on transient pulse-response kinetic data
journal, May 2014
- Redekop, Evgeniy A.; Yablonsky, Gregory S.; Constales, Denis
- Chemical Engineering Science, Vol. 110
Noise in temporal analysis of products (TAP) pulse responses
journal, March 2007
- Roelant, R.; Constales, D.; Yablonsky, G.
- Catalysis Today, Vol. 121, Issue 3-4
Smoothing and Differentiation of Data by Simplified Least Squares Procedures.
journal, July 1964
- Savitzky, Abraham.; Golay, M. J. E.
- Analytical Chemistry, Vol. 36, Issue 8
Assessment of kinetic modeling procedures of TAP experiments
journal, March 2007
- Schuurman, Y.
- Catalysis Today, Vol. 121, Issue 3-4
Thin-zone TAP-reactor – theory and application
journal, October 1999
- Shekhtman, S. O.; Yablonsky, G. S.; Chen, S.
- Chemical Engineering Science, Vol. 54, Issue 20
“State defining” experiment in chemical kinetics—primary characterization of catalyst activity in a TAP experiment
journal, November 2003
- Shekhtman, Sergiy O.; Yablonsky, Gregory S.; Gleaves, John T.
- Chemical Engineering Science, Vol. 58, Issue 21
New design paradigm for heterogeneous catalysts
journal, April 2015
- Vojvodic, Aleksandra; Nørskov, Jens K.
- National Science Review, Vol. 2, Issue 2
The Y-procedure: How to extract the chemical transformation rate from reaction–diffusion data with no assumption on the kinetic model
journal, December 2007
- Yablonsky, G. S.; Constales, D.; Shekhtman, S. O.
- Chemical Engineering Science, Vol. 62, Issue 23
Rate-Reactivity Model: A New Theoretical Basis for Systematic Kinetic Characterization of Heterogeneous Catalysts: RATE-REACTIVITY MODEL FOR KINETIC CHARACTERIZATION OF HETEROGENEOUS CATALYSTS
journal, March 2016
- Yablonsky, Gregory S.; Redekop, Evgeniy A.; Constales, Denis
- International Journal of Chemical Kinetics, Vol. 48, Issue 6
Works referencing / citing this record:
Transient Kinetic Experiments within the High Conversion Domain: The Case of Ammonia Decomposition
journal, January 2019
- Wang, Yixiao; Kunz, M.; Siebers, Skyler
- Catalysts, Vol. 9, Issue 1
Data Driven Reaction Mechanism Estimation via Transient Kinetics and Machine Learning
preprint, January 2020
- Kunz, M. Ross; Yonge, Adam; Fang, Zongtang
- arXiv