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Title: Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica

Abstract

Single-site heterogeneous catalysts receive increasing attention due to their unique catalytic properties and well-defined active sites. In this paper, we report a combined computational and experimental study on a series of silica-supported metal ion hydrogenation catalysts (i.e., In3+, Ga3+, Zn2+, Mn2+, and Ti4+/SiO2). These catalysts were synthesized, characterized, and evaluated for gas-phase propylene hydrogenation. Computational studies were carried out on active-site structures and reaction mechanisms. An activity–descriptor relationship was established, which correlates a computational quantity (reaction free energy of the metal hydride formation) with the experimental reaction rate, as a function of the metal. Microkinetic modeling provided qualitative kinetic insights into the activity–descriptor relationship. This relationship was used to predict the trend of activities in a variety of M/SiO2 catalysts. Finally, these fundamental studies and the developed activity–descriptor relationship open up new opportunities for rational design of hydrogenation catalysts.

Authors:
 [1];  [1];  [1];  [2];  [1];  [1];  [1];  [1];  [3];  [4];  [5];  [6];  [7];  [8];  [5];  [1]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Energy Systems Division
  4. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
  5. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  6. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Dalian Inst. of Chemical Physics (China). Energy Research Resources Division
  7. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Chemistry
  8. Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1460193
Alternate Identifier(s):
OSTI ID: 1543009
Grant/Contract Number:  
AC05-00OR22725; AC02-06CH11357; NNCI-1542205; DMR-1121262; AC-02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Polyhedron
Additional Journal Information:
Journal Volume: 152; Journal ID: ISSN 0277-5387
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; hydrogenation; metal ion; DFT; activity descriptor; silica

Citation Formats

Liu, Cong, Camacho-Bunquin, Jeffrey, Ferrandon, Magali, Savara, Aditya, Sohn, Hyuntae, Yang, Dali, Kaphan, David M., Langeslay, Ryan R., Ignacio-de Leon, Patricia A., Liu, Shengsi, Das, Ujjal, Yang, Bing, Hock, Adam S., Stair, Peter C., Curtiss, Larry A., and Delferro, Massimiliano. Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica. United States: N. p., 2018. Web. doi:10.1016/j.poly.2018.06.006.
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Liu, Cong, Camacho-Bunquin, Jeffrey, Ferrandon, Magali, Savara, Aditya, Sohn, Hyuntae, Yang, Dali, Kaphan, David M., Langeslay, Ryan R., Ignacio-de Leon, Patricia A., Liu, Shengsi, Das, Ujjal, Yang, Bing, Hock, Adam S., Stair, Peter C., Curtiss, Larry A., & Delferro, Massimiliano. Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica. United States. https://doi.org/10.1016/j.poly.2018.06.006
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Liu, Cong, Camacho-Bunquin, Jeffrey, Ferrandon, Magali, Savara, Aditya, Sohn, Hyuntae, Yang, Dali, Kaphan, David M., Langeslay, Ryan R., Ignacio-de Leon, Patricia A., Liu, Shengsi, Das, Ujjal, Yang, Bing, Hock, Adam S., Stair, Peter C., Curtiss, Larry A., and Delferro, Massimiliano. Fri . "Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica". United States. https://doi.org/10.1016/j.poly.2018.06.006. https://www.osti.gov/servlets/purl/1460193.
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@article{osti_1460193,
title = {Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica},
author = {Liu, Cong and Camacho-Bunquin, Jeffrey and Ferrandon, Magali and Savara, Aditya and Sohn, Hyuntae and Yang, Dali and Kaphan, David M. and Langeslay, Ryan R. and Ignacio-de Leon, Patricia A. and Liu, Shengsi and Das, Ujjal and Yang, Bing and Hock, Adam S. and Stair, Peter C. and Curtiss, Larry A. and Delferro, Massimiliano},
abstractNote = {Single-site heterogeneous catalysts receive increasing attention due to their unique catalytic properties and well-defined active sites. In this paper, we report a combined computational and experimental study on a series of silica-supported metal ion hydrogenation catalysts (i.e., In3+, Ga3+, Zn2+, Mn2+, and Ti4+/SiO2). These catalysts were synthesized, characterized, and evaluated for gas-phase propylene hydrogenation. Computational studies were carried out on active-site structures and reaction mechanisms. An activity–descriptor relationship was established, which correlates a computational quantity (reaction free energy of the metal hydride formation) with the experimental reaction rate, as a function of the metal. Microkinetic modeling provided qualitative kinetic insights into the activity–descriptor relationship. This relationship was used to predict the trend of activities in a variety of M/SiO2 catalysts. Finally, these fundamental studies and the developed activity–descriptor relationship open up new opportunities for rational design of hydrogenation catalysts.},
doi = {10.1016/j.poly.2018.06.006},
journal = {Polyhedron},
number = ,
volume = 152,
place = {United States},
year = {Fri Jun 15 00:00:00 EDT 2018},
month = {Fri Jun 15 00:00:00 EDT 2018}
}
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https://doi.org/10.1016/j.poly.2018.06.006
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Figures / Tables:

Figure 1 Figure 1: Cluster models of hydroxylated silica and silica supported metal ion. The highlighted region is kept frozen during geometry optimization and frequency calculations for all the cluster models.
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Metal−Ligand Bifunctional Catalysis:  A Nonclassical Mechanism for Asymmetric Hydrogen Transfer between Alcohols and Carbonyl Compounds
journal, November 2001

  • Noyori, Ryoji; Yamakawa, Masashi; Hashiguchi, Shohei
  • The Journal of Organic Chemistry, Vol. 66, Issue 24
  • DOI: 10.1021/jo010721w

Why Does Alkylation of the N–H Functionality within M/NH Bifunctional Noyori-Type Catalysts Lead to Turnover?
journal, January 2017

  • Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
  • Journal of the American Chemical Society, Vol. 139, Issue 3
  • DOI: 10.1021/jacs.6b11666

Kinetic Resolution of Racemic Secondary Alcohols by RuII-Catalyzed Hydrogen Transfer
journal, February 1997

  • Hashiguchi, Shohei; Fujii, Akio; Haack, Karl-Josef
  • Angewandte Chemie International Edition in English, Vol. 36, Issue 3
  • DOI: 10.1002/anie.199702881

Aminosulf(ox)ides as Ligands for Iridium(I)-Catalyzed Asymmetric Transfer Hydrogenation
journal, May 2000

  • Petra, Daniëlle G. I.; Kamer, Paul C. J.; Spek, Anthony L.
  • The Journal of Organic Chemistry, Vol. 65, Issue 10
  • DOI: 10.1021/jo991700t

Asymmetric Transfer Hydrogenation of α, β-Acetylenic Ketones
journal, September 1997

  • Matsumura, Kazuhiko; Hashiguchi, Shohei; Ikariya, Takao
  • Journal of the American Chemical Society, Vol. 119, Issue 37
  • DOI: 10.1021/ja971570a

Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
journal, June 2009

  • Stegelmann, Carsten; Andreasen, Anders; Campbell, Charles T.
  • Journal of the American Chemical Society, Vol. 131, Issue 23
  • DOI: 10.1021/ja9000097

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies
journal, July 2012

  • Sutton, Jonathan E.; Vlachos, Dionisios G.
  • ACS Catalysis, Vol. 2, Issue 8
  • DOI: 10.1021/cs3003269

Some applications of the transition state method to the calculation of reaction velocities, especially in solution
journal, January 1935

Palladium(II)-Catalyzed Alkene Functionalization via Nucleopalladation: Stereochemical Pathways and Enantioselective Catalytic Applications
journal, March 2011

  • McDonald, Richard I.; Liu, Guosheng; Stahl, Shannon S.
  • Chemical Reviews, Vol. 111, Issue 4
  • DOI: 10.1021/cr100371y

Neutral Ligands with Exceptional Donor Ability for Palladium-Catalyzed Alkene Hydrogenation
journal, July 2007

  • Heckenroth, Marion; Kluser, Evelyne; Neels, Antonia
  • Angewandte Chemie International Edition, Vol. 46, Issue 33
  • DOI: 10.1002/anie.200702199
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