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

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

doi:10.1016/j.poly.2018.06.006

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

Journal Article · 15 June 2018 · Polyhedron

DOI: https://doi.org/10.1016/j.poly.2018.06.006 · OSTI ID:1460193

Liu, Cong ^[1]; Camacho-Bunquin, Jeffrey ^[1]; Ferrandon, Magali ^[1]; Savara, Aditya ^[2]; Sohn, Hyuntae ^[1]; Yang, Dali ^[1]; Kaphan, David M. ^[1]; Langeslay, Ryan R. ^[1]; Ignacio-de Leon, Patricia A. ^[3]; Liu, Shengsi ^[4]; Das, Ujjal ^[5]; Yang, Bing ^[6]; Hock, Adam S. ^[7]; Stair, Peter C. ^[8]; Curtiss, Larry A. ^[5]; Delferro, Massimiliano ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Argonne National Lab. (ANL), Argonne, IL (United States). Energy Systems Division
Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Dalian Inst. of Chemical Physics (China). Energy Research Resources Division
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Chemistry
Argonne National Lab. (ANL), Argonne, IL (United States). Chemical Sciences and Engineering Division; Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357; NNCI-1542205; DMR-1121262; AC-02-06CH11357

OSTI ID:: 1460193

Alternate ID(s):: OSTI ID: 1543009

Journal Information:: Polyhedron, Vol. 152; ISSN 0277-5387

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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