COMPUTATIONAL STUDY fOR SELECTIVE ETHANE DEHYDROGENATION USING METAL PHOSPHIDE CATALYSTS

Supplementary data for Jeonghyun Ko's dissertation.

This repository includes DFT computed CONTCAR files discussed in Ch 3, 4, 5 and 6.

- Ch 3: Experimental and Computational Investigation of the Role of P in Moderating Ethane Dehydrogenation Performance over Ni-Based Catalysts

- Ch 4: Kinetic origins of high selectivity of metal phosphides for ethane dehydrogenation

- Ch 5: Metal phosphide properties and computational screens for ethane dehydrogenation catalyst

- Ch 6: Computational investigation of effects of P content in cobalt phosphide on ethane dehydrogenation

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Jeonghyun Ko
Schneider Group
Department of Chemical and Biomolecular Engineering
University of Notre Dame