Effects of oxygen vacancy and Pt doping on the catalytic performance of CeO2 in propane dehydrogenation : A first-principles study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Zeeshan Muhammad
  • Qing-Yu Chang
  • Ping Hu
  • Zhi-Jun Sui
  • Xing-Gui Zhou
  • De Chen
  • Yi-An Zhu

Detail(s)

Original languageEnglish
Pages (from-to)2391-2402
Journal / PublicationChinese Journal of Chemistry
Volume39
Issue number9
Online published17 May 2021
Publication statusPublished - Sep 2021
Externally publishedYes

Abstract

The catalytic properties of the CeO2 catalyst for propane dehydrogenation (PDH) are examined by employing the density functional theory calculations. Surface modifications and their effects on the surface reactivity are explored by creating the oxygen vacancy and single Pt atom doping. A comparative study between the binding energies of the different PDH reaction species reveals a considerable Lewis acid-base interaction over the pristine and defective surfaces, which dominantly strengthens the bond formation between the adsorbates and the catalyst surface, resulting in the enhancement of surface reactivity. The creation of oxygen vacancy and doping the CeO2(111) surface with single Pt atoms changes the charge distribution over the surface on account of excess 4f electrons. This electronic change increases the bond formation abilities of the inactive Ce atom and hence increases the adsorption strength. Oxygen vacancy in the defective CeO2(111) surface migrates over the surface with the addition of an appropriate adsorbate. Moreover, it is revealed that the propylene is more strongly adsorbed on the single-Pt-atom-doped CeO2(111) surface than the pristine and defective surfaces, which decreases the deep dehydrogenation energy barrier and ultimately results in the lowering of the selectivity.

Research Area(s)

  • Dehydrogenation, Adsorption, Doping, Heterogeneous catalysis, Ab initio calculations

Citation Format(s)

Effects of oxygen vacancy and Pt doping on the catalytic performance of CeO2 in propane dehydrogenation : A first-principles study. / Muhammad, Zeeshan; Chang, Qing-Yu; Zhang, Jun; Hu, Ping ; Sui, Zhi-Jun; Zhou, Xing-Gui ; Chen, De; Zhu, Yi-An.

In: Chinese Journal of Chemistry, Vol. 39, No. 9, 09.2021, p. 2391-2402.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review