Topics in Catalysis

, Volume 55, Issue 5, pp 353–365

Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts

  • Glen Allen Ferguson
  • Faisal Mehmood
  • Rees B. Rankin
  • Jeffery P. Greeley
  • Stefan Vajda
  • Larry A. Curtiss
Original Paper

DOI: 10.1007/s11244-012-9804-4

Cite this article as:
Ferguson, G.A., Mehmood, F., Rankin, R.B. et al. Top Catal (2012) 55: 353. doi:10.1007/s11244-012-9804-4

Abstract

Computational design of catalysts is currently an area of significant interest. While this area has made great strides in recent years, these methods have mainly been applied to solid heterogeneous catalysts. An emerging class of catalysts with very promising properties is that constructed from clusters of atoms at or below the nanoscale. The use of computational catalyst design methods for the construction and optimization of subnanometer clusters, however, has not yet been extensively explored. In this review, we discuss recent work on subnanometer catalysts in our group and discuss how computational catalyst design principles are being explored for this class of materials. Specifically, the origin of activity and selectivity for supported metal clusters that catalyze the production of propene and propylene oxide are discussed along with the implications of these studies for implementing a descriptor-based catalyst optimization. The extension of these ideas for designing a catalyst for methanol decomposition is then discussed and an application of a descriptor-based scheme for the optimization of methanol decomposition by subnanometer catalyst is shown.

Keywords

CatalysisSupported metal clustersSubnanometer clustersPropylene oxidationPropane dehydrogenationMethanol decompositionDensity functional theory

Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Glen Allen Ferguson
    • 1
  • Faisal Mehmood
    • 1
    • 2
  • Rees B. Rankin
    • 3
  • Jeffery P. Greeley
    • 3
  • Stefan Vajda
    • 1
    • 3
    • 4
  • Larry A. Curtiss
    • 1
    • 3
  1. 1.Materials Science Division Argonne National LaboratoryArgonneUSA
  2. 2.Air Force Research LaboratoryMaterials & Manufacturing DirectorateWright-Patterson Air Force BaseUSA
  3. 3.Center for Nanoscale MaterialsArgonne National LaboratoryArgonneUSA
  4. 4.Department of Chemical and Environmental EngineeringYale UniversityNew HavenUSA