Effects of Titania Coatings on Hydrodesulfurization Catalysts: Insights from First-principles Calculations

Hiroki Iriguchi, Hiroki Uratani, Takao Kudo, Hiroyuki Seki, Koichi Yamashita

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

First-principles calculations were carried out with Al2O3 as the catalyst support and MoS2 as the supported metal species, focusing on the TiO2 coating and support-metal interaction to establish guidelines for the development of high activity hydrodesulfurization catalysts. MoS2 clusters were modeled on the surfaces of Al2O3 and TiO2 and the adsorption energy was calculated. TiO2 showed stronger interaction with MoS2 than Al2O3. MoS2 clusters were also modeled on Al2O3 supports coated with thin films of TiO2, and the adsorption energy was calculated. Adsorption energy depended on the number of stacked film layers, suggesting that thin film thickness can be optimized. An amorphous Al2O3 support model was created to approach the real surface state and adsorption calculations were performed. Adsorption energy was higher than with a crystalline support, and the presence of sites where more stable adsorption would occur was confirmed.

Original languageEnglish
Pages (from-to)288-293
Number of pages6
JournalJournal of The Japan Petroleum Institute
Volume61
Issue number5
DOIs
Publication statusPublished - 2018
Externally publishedYes

Keywords

  • First-principles calculation
  • Hydrodesulfurization catalyst
  • Support-metal interaction
  • Titania coating

ASJC Scopus subject areas

  • Fuel Technology
  • Energy Engineering and Power Technology

Fingerprint

Dive into the research topics of 'Effects of Titania Coatings on Hydrodesulfurization Catalysts: Insights from First-principles Calculations'. Together they form a unique fingerprint.

Cite this