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

Cong Liu, Jeffrey Camacho-Bunquin, Magali Ferrandon, Aditya Savara, Hyuntae Sohn, Dali Yang, David M. Kaphan, Ryan R. Langeslay, Patricia A. Ignacio-de Leon, Shengsi Liu, Ujjal Das, Bing Yang, Adam S. Hock, Peter C. Stair, Larry A. Curtiss, Massimiliano Delferro

Research output: Contribution to journalArticle

2 Citations (Scopus)


Single-site heterogeneous catalysts receive increasing attention due to their unique catalytic properties and well-defined active sites. 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. These fundamental studies and the developed activity–descriptor relationship open up new opportunities for rational design of hydrogenation catalysts.

Original languageEnglish
Pages (from-to)73-83
Number of pages11
Publication statusPublished - Sep 15 2018



  • Activity descriptor
  • DFT
  • Hydrogenation
  • Metal ion
  • Silica

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Liu, C., Camacho-Bunquin, J., Ferrandon, M., Savara, A., Sohn, H., Yang, D., Kaphan, D. M., Langeslay, R. R., Ignacio-de Leon, P. A., Liu, S., Das, U., Yang, B., Hock, A. S., Stair, P. C., Curtiss, L. A., & Delferro, M. (2018). Development of activity–descriptor relationships for supported metal ion hydrogenation catalysts on silica. Polyhedron, 152, 73-83.