Finding optimum compositions of catalysts using ab initio calculations and data mining

Okamoto Y

Chemical Physics Letters, Vol.395, No.4-6, 279-284, 2004

DOI10.1016/j.cplett.2004.07.097 Export Citation

Finding optimum compositions of catalysts using ab initio calculations and data mining

We propose a simple scheme to find an optimum composition of catalysts. The scheme is based on a combination of ab initio calculations and data mining. The scheme was successfully applied to predict a PtRu composition that minimizes CO adsorption energy. (C) 2004 Elsevier B.V. All rights reserved.