Introduction

The field of heterogeneous catalysis is diverse and includes a wide range of chemistries. Designing active, stable, selective, and inexpensive catalysts for various chemistries entails an ample catalyst-materials space. Given the impact of high-performance catalysts on reducing energy and material loss in chemical processes and the vase number of materials candidates, efficient materials screening methods are necessary.

DescMAP is developed to automate descriptor selection and volcano curve generation for heterogeneous catalysis using empirical and semi-empirical approaches coupled with microkinetic modeling. It leverages existing software within the Virtual Kinetic Laboratory (VLab) suite. Both electronic and geometric descriptors are supported. Inputting data via spreadsheets and controlling program behavior via template files increases flexibility and supported capabilities.