Published February 25, 2022
| Version v1
Thesis
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COMPUTATIONAL STUDY fOR SELECTIVE ETHANE DEHYDROGENATION USING METAL PHOSPHIDE CATALYSTS
Description
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
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jko_2022_dissertation_SI.zip
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