ZrO2-catalyzed Hydrogenolysis of Polyolefins

dataset

posted on 2023-02-16, 00:10 authored by Shaojiang Chen, Akalanka Tennakoon, Kyung-Eun You, Alexander Paterson, Ryan Yappert, Selim Alayoglu, Lingzhe Fan, Xun Wu, Tommy Yunpu Zhao, Michelle Lapak, Ryan A. Hackler, Yi-Yu Wang, long qi, Massimiliano Delferro, Tao Li, Byeongdu Lee, Baron Peters, Kenneth Peoppelmeier, Salai C. Ammal, Clifford Bowers, Frédéric Perras, Andreas Heyden, Aaron SadowAaron Sadow, Wenyu Huang

GC Traces

GC traces of catalysis products from ZrO₂ catalyzed hydrogenolysis of polyolefins, as .csv and image files

GPC Traces

GPC traces of residual polymers remaining after ZrO2 catalyzed hydrogenolysis of polyolefins, as excel and image files

NMR spectra

Solid-state NMR spectra of L-ZrO₂@mSiO₂ catalyst and ZrO₂

DFT coordinates

XYZ and contcar files giving coordinates for all intermediates and transition states calculated to model ZrO2-catalyzed hydrogenolysis of hydrocarbons

Funding

The research was performed at the Ames National Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.

Argonne National Laboratory: DE-AC-02-06CH11357

Collaborative Research: Continuous-Flow Hyperpolarization of Liquids Utilizing Parahydrogen and Heterogeneous Catalysis

Directorate for Mathematical & Physical Sciences

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Texas Advanced Computing Center and San Diego Supercomputer Center: TG-CTS090100

This research used resources of the National Energy Research Scientific Computing Center (NERSC, https://ror.org/05v3mvq14), a U.S. Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract No. DE-AC02-05CH11231.

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Keywords

plastic waste upcycling polyolefins earth abundant metal oxide zirconia materials catalysis microkinetic model DFT C-C bond cleavage hydrogenolysis

Licence

CC BY 4.0