Effects of titania coatings on hydrodesulfurization catalysts: Insights from first-principles calculations

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

Research output: Contribution to conferencePaperpeer-review

Abstract

To establish guidelines for the development of high activity hydrodesulfurization catalysts, first-principles calculations were carried out with Al2O3 as the catalyst support and MoS2 as the supported metal species, focusing on the TiCh coating and support-metal interaction. MoS2 clusters were modeled on the surfaces of Al2O3 and Tio2 and the adsorption energy was calculated. TiCh showed stronger interaction with MoS2 than Al2O3. MoS2 clusters were also modeled on Al2O3 supports coated with thin films of TiCh, 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. The adsorption energy was higher than with a crystalline support, and the presence of sites where more stable adsorption would occur was confirmed [1].

Original languageEnglish
Pages21-29
Number of pages9
Publication statusPublished - 2019
Externally publishedYes
Event29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals - Dhahran, Saudi Arabia
Duration: 2019 Nov 32019 Nov 4

Conference

Conference29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals
CountrySaudi Arabia
CityDhahran
Period19/11/319/11/4

ASJC Scopus subject areas

  • Fuel Technology
  • Energy Engineering and Power Technology
  • Geotechnical Engineering and Engineering Geology
  • Geochemistry and Petrology

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