A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts
Abstract
An iterative approach utilizing density functional theory (DFT, PW91-GGA)-informed mean-field microkinetic models and reaction kinetics experiments is used to determine the reaction mechanism and the active site for formic acid (HCOOH, FA) decomposition over a Pd/C catalyst. Models parametrized using DFT energetics on clean Pd(100) and Pd(111) required large corrections to the DFT energetics for capturing our experimental data. Further, both Pd(111) and Pd(100) models predicted a high coverage of adsorbed CO (CO*), inconsistent with the assumption of a clean surface at which the rate parameters for these models were calculated. To better represent the active site under reaction conditions and explicitly account for the presence of CO*, subsequent microkinetic models were formulated using DFT energetics that were calculated on partially (5/9 ML) CO*-covered Pd (111) and (100) facets. Upon parameter adjustment, the resultant 5/9 ML CO*-covered Pd(100) model, although consistent in terms of CO* coverage, was unable to capture the dehydration path measured in the experiments and was, therefore, deemed not to offer an accurate representation of the active site for FA decomposition over Pd/C. In contrast, a partially CO*-covered Pd(111) model was better at representing the catalytic active site, as in addition to being consistent in terms ofmore »
- Authors:
-
[1];
[2];
[3];
[4];
[1];
[1]
- University of Wisconsin-Madison, WI (United States)
- University of Wisconsin-Madison, WI (United States); Lehigh University, Bethlehem, PA (United States)
- University of Wisconsin-Madison, WI (United States); Guangdong Laboratory (China)
- University of Wisconsin-Madison, WI (United States); Princeton University, NJ (United States)
- Publication Date:
- Research Org.:
- University of Wisconsin-Madison, WI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- National Energy Research Scientific Computing Center; Center for Nanoscale Materials at Argonne National Laboratory
- OSTI Identifier:
- 2007846
- Grant/Contract Number:
- FG02-05ER15731; AC02-05CH11231; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- ACS Catalysis
- Additional Journal Information:
- Journal Volume: 13; Journal Issue: 6; Journal ID: ISSN 2155-5435
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; microkinetic modeling; coverage effects; vapor phase dehydrogenation; CO poisoning; formic acid decomposition; binding energy; chemical reactions; dehydration; kinetic modeling; organic reactions
Citation Formats
Bhandari, Saurabh, Rangarajan, Srinivas, Li, Sha, Scaranto, Jessica, Singh, Suyash, Maravelias, Christos T., Dumesic, James A., and Mavrikakis, Manos. A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts. United States: N. p., 2023.
Web. doi:10.1021/acscatal.2c06078.
Bhandari, Saurabh, Rangarajan, Srinivas, Li, Sha, Scaranto, Jessica, Singh, Suyash, Maravelias, Christos T., Dumesic, James A., & Mavrikakis, Manos. A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts. United States. https://doi.org/10.1021/acscatal.2c06078
Bhandari, Saurabh, Rangarajan, Srinivas, Li, Sha, Scaranto, Jessica, Singh, Suyash, Maravelias, Christos T., Dumesic, James A., and Mavrikakis, Manos. Tue .
"A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts". United States. https://doi.org/10.1021/acscatal.2c06078. https://www.osti.gov/servlets/purl/2007846.
@article{osti_2007846,
title = {A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts},
author = {Bhandari, Saurabh and Rangarajan, Srinivas and Li, Sha and Scaranto, Jessica and Singh, Suyash and Maravelias, Christos T. and Dumesic, James A. and Mavrikakis, Manos},
abstractNote = {An iterative approach utilizing density functional theory (DFT, PW91-GGA)-informed mean-field microkinetic models and reaction kinetics experiments is used to determine the reaction mechanism and the active site for formic acid (HCOOH, FA) decomposition over a Pd/C catalyst. Models parametrized using DFT energetics on clean Pd(100) and Pd(111) required large corrections to the DFT energetics for capturing our experimental data. Further, both Pd(111) and Pd(100) models predicted a high coverage of adsorbed CO (CO*), inconsistent with the assumption of a clean surface at which the rate parameters for these models were calculated. To better represent the active site under reaction conditions and explicitly account for the presence of CO*, subsequent microkinetic models were formulated using DFT energetics that were calculated on partially (5/9 ML) CO*-covered Pd (111) and (100) facets. Upon parameter adjustment, the resultant 5/9 ML CO*-covered Pd(100) model, although consistent in terms of CO* coverage, was unable to capture the dehydration path measured in the experiments and was, therefore, deemed not to offer an accurate representation of the active site for FA decomposition over Pd/C. In contrast, a partially CO*-covered Pd(111) model was better at representing the catalytic active site, as in addition to being consistent in terms of CO* coverages, it required small adjustments of the DFT parameters to accurately capture the experimental data set (both dehydrogenation and dehydration). Our results suggest that the reaction occurs via the spectroscopically elusive carboxyl (COOH*) intermediate and that spectator CO*-assisted decomposition pathways play an important role under typical experimental conditions. In addition, our study highlights the importance of striving for coverage self-consistent microkinetic models and for including spectator-assisted mechanisms in order to develop an improved picture of the active site under reaction conditions.},
doi = {10.1021/acscatal.2c06078},
journal = {ACS Catalysis},
number = 6,
volume = 13,
place = {United States},
year = {Tue Feb 28 00:00:00 EST 2023},
month = {Tue Feb 28 00:00:00 EST 2023}
}
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