DFT studies on the reaction mechanism for the selective oxidative dehydrogenation of light alkanes by BN catalysts
Author:
Affiliation:
1. School of Chemical Engineering
2. State Key Laboratory of Fine Chemicals
3. Dalian University of Technology
4. Dalian 116024
5. China
Abstract
The oxidative dehydrogenation (ODH) reaction mechanism of ethane and propane catalyzed by two kinds of oxygen-species-terminated BN materials, namely BN nanotubes and h-BN, was studied by the B3LYP-D3 functional with the 6-31G(d,p) basis set.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry,Catalysis
Link
http://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ02289F
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