Journal
CHEMICAL PHYSICS LETTERS
Volume 809, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2022.140154
Keywords
Non-oxidative dehydrogenation; DFT; Propane; Single -atom catalysts
Funding
- National Natural Science Foundation of China (NSFC) [51471124, U1766216]
- Natural Science Foundation of Shaanxi Province, China [2019JM-189, 2020JM-218]
- Shaanxi Province House and Urban Construction Department [2017-K58]
- Fundamental Research Funds for the Central Uni-versities [CHD300102311405]
- HPC platform, Xian Jiaotong University
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In this study, the behavior of single-atom catalysts formed by g-CN monolayer doped with various transition metal atoms during propane dehydrogenation was systematically investigated using first principles calculation. The results demonstrate that Cr@g-CN exhibits excellent catalytic properties and provides an opportunity and guidance for propane nonoxidative dehydrogenation.
The behavior of single-atom catalysts formed by g-CN monolayer doped with various transition metal atoms during propane dehydrogenation is investigated systematically by first principles calculation. The results show that TM atoms could be anchored firmly on g-CN, and especially, Cr@g-CN can keep the structure intact with a small energy fluctuation in different temperatures and exhibits good catalytic properties. Surprisingly, the reaction energy of the first C-H bond rupture of propane and the adsorption energy of propylene in Cr@g-CN is as low as 0.67 eV and -0.43 eV, respectively. Our work offers an opportunity and guidance for propane nonoxidative dehydrogenation.
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