10th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT 10)
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Poster PresentationGeneral session : Theory and computation in catalysis

[TH]Theory and comutation in catalysis

Thu. Aug 20, 2026 6:30 PM - 8:00 PM JST
Thu. Aug 20, 2026 9:30 AM - 11:00 AM UTC
PS3(International Confference Hall)

[TH-01]GC-DFT study of reversible fuel cells

Parul Goel1, Silvio Pipolo1, Elise Berrier1, *Jean-François Paul1 (1. Lille University, UCCS (France))
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[TH-02]Can uranium nitride catalyzes ammonia synthesis at low temperature: A DFT study

Ahsan Rajib Promie1, Guillaume Pomalaza1, *Jean-François Paul1 (1. Lille University, UCCS (France))
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[TH-03]Distant Binuclear Vanadium V(II) Cationic Sites in Zeolites. Investigation of the Effects of Hydration on the Reactivity of Low-Valency Vanadium Species Stabilized in Zeolite Matrices

*Stepan Sklenak1, Jiri Dedecek1, Anastasiia Bohdana Shatan1 (1. J. Heyrovsky Institute of Physical Chemistry of the Czech Academy of Sciences (Czech Republic))
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[TH-04]CO Adsorption on Supported Alloy Nanoparticles: Influence of the Support Effect

*Gerardo Valadez Huerta1, Aspera Meñez Aspera1, Michihisa Koyama1 (1. Shinshu University, Institute for Aqua Regeneration (Japan))
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[TH-05] Cancel

[TH-06]Theoretical Investigation of Allyl Alcohol Isomerization over Metal Oxide-Supported Au Catalysts

*Yuhki Ishimaru1, Tamao Ishida2, Makoto Tokunaga3, Mitsutaka Okumura1 (1. Osaka Univ. (Japan), 2. Osaka Metropolitan Univ. (Japan), 3. Kyushu Univ. (Japan))
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[TH-07]Neural Network Potential-Based Molecular Dynamics Simulations Reveal the Mechanism of Proton Diffusion in Perovskite Oxides

*Long Yang1, Atsushi Ishikawa1 (1. Institute of Science Tokyo (Japan))
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[TH-08]Exploring the Equilibrium Morphologies of Catalytic Nanoparticles

*Yusuke Nanba1 (1. Kyoto University (Japan))
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[TH-09]Theoretical investigation on the variation of CO oxidation activity of Au/ZnO catalyst with different pretreatment conditions

*Tomohisa Yonemori1, Yasutaka Hamada1, Yuhki Ishimaru1, Tamao Ishida2, Toru Murayama3, Takashi Kawakami1, Shusuke Yamanaka1, Mitsutaka Okumura1 (1. Graduate School of Science, the University of Osaka (Japan), 2. Research Center for Artificial Photosynthesis (ReCAP), Osaka Metropolitan University (Japan), 3. Institute for Catalysis, Hokkaido University (Japan))
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[TH-10]Theoretical Study on Metal-loaded Metal-Oxide Catalyst Surface Under Electric Current

*Reo Tanaka1, Kenji Iida1, Jun-ya Hasegawa1 (1. Institute for Catalysis, Hokkaido University, Sapporo, Japan (Japan))
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[TH-11]Mechanistic Elucidation of Alkane Hydrogenolysis through Exploration of Free Energy Landscape

*Kenshin Takei1, Tatsushi Ikeda1, Koki Muraoka1, Akira Nakayama1 (1. The University of Tokyo (Japan))
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[TH-12]Multiscale simulation study on the mechanism of photocatalytic hydrogen evolution in sulfone-functionalized polymers

*Kuei-Jhong Lin1, Tse-Fu Huang1, Ho-Hsiu Chou1, Kun-Han Lin1 (1. National Tsing Hua University (Taiwan))
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