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DOE OSTI · 2418549

Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software

Zong, Xue·Lym, Jonathan·Vlachos, Dionisios G.
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Abstract

The material space for catalyst discovery is expansive. Volcano curves are traditionally employed to provide physical insights into optimal catalyst characteristics for new material selection. Their generation lies on a single descriptor picked using expert knowledge. Here we present DescMAP, a Python-based software, to automate the selection of descriptors, the generation of volcano maps, and the identification of active sites for structure-sensitive reactions. Here, we consider traditional energy-based and geometric descriptors for structure-sensitive reactions. DescMAP is integrated with the Virtual Kinetic Laboratory (VLab) to provide multiple functionalities. It inputs spreadsheets or template files for flexibility and outputs interactive graphs for post-processing. We demonstrate its features using the non-oxidative dehydrogenation of ethane to ethylene over (111) closed-packed surfaces and the methane total oxidation over various Pt facets. It can be easily applied to other complex chemistries and achieves quick screening of potential catalysts.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYDescriptorsMaterial selectionMicrokinetic modelingReactivity mapsVolcano curve

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Zong, Xue, Lym, Jonathan, Vlachos, Dionisios G.. 2023-05-11. Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software. https://doi.org/10.1016/j.cpc.2023.108754

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