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

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

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

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

^*Corresponding author for this work

Research output: Contribution to conference › Paper › peer-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 language	English
Pages	21-29
Number of pages	9
Publication status	Published - 2019
Externally published	Yes
Event	29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals - Dhahran, Saudi Arabia Duration: 2019 Nov 3 → 2019 Nov 4

Conference

Conference	29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals
Country/Territory	Saudi Arabia
City	Dhahran
Period	19/11/3 → 19/11/4

ASJC Scopus subject areas

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

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Effects of titania coatings on hydrodesulfurization catalysts: Insights from first-principles calculations. / Iriguchi, Hiroki; Uratani, Hiroki; Kudo, Takao et al.
2019. 21-29 Paper presented at 29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals, Dhahran, Saudi Arabia.

Research output: Contribution to conference › Paper › peer-review

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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].",

author = "Hiroki Iriguchi and Hiroki Uratani and Takao Kudo and Hiroyuki Seki and Koichi Yamashitat",

note = "Publisher Copyright: {\textcopyright} 2019 29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals, Proceedings. All rights reserved.; 29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals ; Conference date: 03-11-2019 Through 04-11-2019",

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T2 - 29th Annual Saudi-Japan Symposium on Technology in Petroleum Refining and Petrochemicals

AU - Iriguchi, Hiroki

AU - Uratani, Hiroki

AU - Kudo, Takao

AU - Seki, Hiroyuki

AU - Yamashitat, Koichi

PY - 2019

Y1 - 2019

N2 - 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].

AB - 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].

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Y2 - 3 November 2019 through 4 November 2019

ER -

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

Abstract

Conference

ASJC Scopus subject areas

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