Theoretical investigation of the gas-phase reaction of NiO+ with ethane

  • Zhao-Xuan Yuan
  • Yong-Cheng WangEmail author
Original Research


To explore the mechanisms for Ni-based oxide-catalyzed oxidative dehydrogenation (ODH) reactions, we investigate the reactions of C2H6 with NiO+ using density functional calculations. Two possible reaction pathways are identified, which lead to the formation of ethanol (path 1), ethylene and water (path 2). The proportion of products is discussed by Curtin-Hammett principle, and the result shows that path 2 is the main reaction channel and the water and ethylene are the main products. In order to get a deeper understanding of the titled reaction, numerous means of analysis methods including the atoms in molecules (AIM), electron localization function (ELF), natural bond orbital (NBO), and density of states (DOS) are used to study the properties of the chemical bonding evolution along the reaction pathways.


Density functional theory Reaction mechanisms Bonding analysis Curtin-Hammett principle 


Funding information

We are grateful to the financial support from the National Natural Science Foundation of China (Grant No. 21263023) and support from the Supercomputing Center of Gansu Province.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no competing interests.

Supplementary material

11224_2018_1238_MOESM1_ESM.doc (1.1 mb)
ESM 1 (DOC 1084 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.College of Chemistry and Chemical EngineeringNorthwest Normal UniversityLanzhouPeople’s Republic of China

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