Title of article :
Finding optimum compositions of catalysts using ab initio calculations and data mining
Author/Authors :
Okamoto، نويسنده , , Yasuharu، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Abstract :
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.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters