Ethane oxidative dehydrogenation mechanism on MoO 3 (010) surface: A first-principle study using on-site Coulomb correction

Chen Cheng Liao, Chun Chih Chang, Yong Man Choi, Ming-Kang Tsai

Research output: Contribution to journalArticle

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Abstract

We applied the PBE+U method to investigate the mechanism of ethane oxidative dehydrogenation reaction (ODH) on the MoO 3 (010) surface. Our systematic study shows that ethylene generation is energetically a favorable pathway from the horizontal C 2 H 6 adsorption. The vertical adsorption of C 2 H 6 leads to the aldehyde generation along the α-oxidative dehydrogenation pathway (α-ODH). However, along the β-ODH pathway, the ethylene oxide formation is identified as the final product but may transform to produce ethylene from the CH 2 CH 2 O intermediate. The formation energy of oxygen vacancy (ΔE f v ) of all types of oxygen atoms of the MoO 3 (010) surface are characterized with the on-site Coulomb correction, being reasonably consistent with the HSE results. The U correction leads to the mismatching between the d z 2 orbital of Mo and p z orbitals of the terminal oxygen and consequently weakens the Mo–O chemical bond. Therefore, the weakened Mo–O chemical bond can increase the possibility of forming the oxygenated species, such as aldehyde and ethylene oxide.

Original languageEnglish
Pages (from-to)45-50
Number of pages6
JournalSurface Science
Volume674
DOIs
Publication statusPublished - 2018 Aug 1

Fingerprint

Ethane
Dehydrogenation
dehydrogenation
ethane
Ethylene Oxide
Ethylene
Chemical bonds
chemical bonds
ethylene oxide
aldehydes
ethylene
Aldehydes
methylidyne
Oxygen
Adsorption
orbitals
adsorption
oxygen
energy of formation
Oxygen vacancies

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Ethane oxidative dehydrogenation mechanism on MoO 3 (010) surface : A first-principle study using on-site Coulomb correction. / Liao, Chen Cheng; Chang, Chun Chih; Choi, Yong Man; Tsai, Ming-Kang.

In: Surface Science, Vol. 674, 01.08.2018, p. 45-50.

Research output: Contribution to journalArticle

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