Informatics guided discovery of surface structure-chemistry relationships in catalytic nanoparticles

J Chem Phys. 2014 Mar 7;140(9):094705. doi: 10.1063/1.4867010.


A data driven discovery strategy based on statistical learning principles is used to discover new correlations between electronic structure and catalytic activity of metal surfaces. From the quantitative formulations derived from this informatics based model, a high throughput computational framework for predicting binding energy as a function of surface chemistry and adsorption configuration that bypasses the need for repeated electronic structure calculations has been developed.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Catalysis
  • Informatics*
  • Metal Nanoparticles / chemistry*
  • Quantum Theory*
  • Structure-Activity Relationship
  • Surface Properties