


Tsuji Yuta | Last modified date:2022.12.08 |

Associate Professor /
Department of Advanced Analytical Science for Materials and Devices
Faculty of Engineering Sciences
Faculty of Engineering Sciences
Graduate School
Undergraduate School
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Homepage
https://kyushu-u.pure.elsevier.com/en/persons/yuta-tsuji
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https://sites.google.com/site/tsujiyuta/home
CV .
https://sites.google.com/view/igses-tsuji/
Tsuji Laboratory, Faculty of Engineering Sciences .
Phone
092-583-7862
Academic Degree
Ph.D. in Engineering
Country of degree conferring institution (Overseas)
No
Field of Specialization
Theoretical Chemistry, Computational Chemistry, Quantum Chemistry
Total Priod of education and research career in the foreign country
02years11months
Outline Activities
(1) I am conducting the following research subjects at Faculty of Engineering Sciences.
1. Theoretical study on catalytic reactions on metal oxide surfaces.
2. Theoretical study on adhesion interaction at the interface between adhesive resin and metal or inorganic materials
3. Theoretical study on quantum interference in molecular wires
4. Informatics study for the search for catalysts
5. Crystal structure search using swarm intelligence
6. Mixed-anion control of catalytic activity
7. Electronic structure study on electrides
8. Research on Chemical Graph Theory
(2) I conducted the instruction of computational chemistry experiment at the experiment courses at Department of Applied Chemistry.
I taught students how to read English literature in chemistry. (until Feb. 2022)
(3) I am teaching students in lab. for their bachelor, master, and Ph.D theses.
1. Theoretical study on catalytic reactions on metal oxide surfaces.
2. Theoretical study on adhesion interaction at the interface between adhesive resin and metal or inorganic materials
3. Theoretical study on quantum interference in molecular wires
4. Informatics study for the search for catalysts
5. Crystal structure search using swarm intelligence
6. Mixed-anion control of catalytic activity
7. Electronic structure study on electrides
8. Research on Chemical Graph Theory
(2) I conducted the instruction of computational chemistry experiment at the experiment courses at Department of Applied Chemistry.
I taught students how to read English literature in chemistry. (until Feb. 2022)
(3) I am teaching students in lab. for their bachelor, master, and Ph.D theses.
Research
Research Interests
Membership in Academic Society
- Mixed-Anion Control of C–H Bond Activation of Methane on the IrO2 Surface
keyword : methane, catalysis, IrO2
2019.04~2020.06. - Electronic Origin of Catalytic Activity of TiH2 for Ammonia Synthesis
keyword : catalysis, ammonia, titanium
2019.07~2021.01. - Theoretical study on catalytic reactions on mixed anion compounds
keyword : metal oxide, mixed anion, methane, density functional theory, catalyst
2019.04. - Graph Theoretic Study on Molecular Conductance
keyword : Graph Theory, Conductance, Adjacency Matrix, Green's Function
2017.12. - Theoretical Study on Catalytic Reactions on Metal-Cluster/Metal Oxide Interface
keyword : Cerium Oxide, Ni cluster, methane, C-H activation
2017.11. - Exploration for New Electride Materials
keyword : Electrides, Database, Density Functional Theory, Band Calculation
2018.06. - Crystal structure search using swarm intelligence
keyword : Crystal structure search, swarm intelligence, density functional theory, band calculation, electride
2018.05. - Informatics study for the search for catalysts
keyword : informatics, methane, density functional theory, metal surfaces
2018.01. - Theoretical study on quantum interference in molecular wires
keyword : molecular wire, conductance, quantum interference, molecular electronics
2018.01. - Theoretical study on adhesion interaction at the interface between adhesive resin and metals
keyword : epoxy resin, gold, adhesion, density functional theory
2018.01. - Theoretical study on adhesion interaction at the interface between adhesive resin and h-BN
keyword : epoxy resin, h-BN, adhesion, density functional theory
2018.01. - Theoretical study on catalytic reactions on metal oxide surfaces
keyword : metal oxide, methane, density functional theory, catalyst
2018.01.
- Summary of the purpose of this research
In molecular reactions, orbital correlation diagrams are sometimes used to determine the ease with which a reaction can proceed. The purpose of this study is to optimize the methane-methanol conversion reaction on an oxide surface by applying this method to surface reactions.
Overview of the method of this study
In this study, a slab model with periodic boundary conditions imposed is used to simulate the surface. The minimum energy path of the surface reaction is obtained by first-principles calculations. The band calculation is performed at each point on the path, and the orbital correlation diagram for the surface reaction is obtained by continuously connecting the band energies along the reaction coordinate. Based on the obtained correlations, we identify the orbitals that have a significant effect on the activation energy of the reaction. By perturbing the orbital energy through surface modification, the activation energy can be adjusted to optimize the overall catalytic reaction. - The aim of this research is to apply the findings of chemical graph theory to two cutting-edge scientific fields (molecular electronics and cluster catalysis) to analyze and explore materials for advanced devices and catalysts, and to contribute to the development of an information science infrastructure for materials science.
Specifically.
1) We clarify the relationship between electrical conduction behavior and π-conjugate networks in π-conjugated molecular systems whose energy level spectral symmetry is disrupted by hetero-atoms and odd-membered rings.
2) The effect of metal atom networks in clusters on the stabilization of the reaction intermediates is investigated in order to develop catalysts for C1 chemistry using nanoclusters. - In this study, we aim at the theoretical design of the catalytic system to control the catalytic reaction on coordination unsaturated metal on the oxide surface by the presence of anion other than oxide ion. Specifically, the target is the activation of the CH bond that is required for the reforming of methane, which is the main component of natural gas. We work on theoretical research aiming at control of catalytic activity not seen in conventional oxides by controlling the level of d-orbital of coordination unsaturated surface metal site by the concertion of multiple anions.
- There exist various algorithms for generating optimum crystal structures. Recently, two groups independently published a convex-hull diagram (an especially convenient way of summarizing thermodynamic preferences) for the lithium–nitrogen system under both standard and high pressures. Ma and co-workers used a structure search method based on the swarm-optimization CALYPSO algorithm. Oganov and co-workers used their variable-composition evolutionary structure prediction tool, the USPEX algorithm. Zunger and co-workers had already performed a structure search for the sodium–nitrogen system by using a global space-group optimization approach, and the convex-hull diagram obtained is quite similar to that of the lithium–nitrogen system.
The existing theoretical searches recover the known nitride as the most stable compound over a range of pressures. The convex-hull diagram also shows that LiN3 should be thermodynamically unstable at standard pressure. Metastable as the azide is, it can be made. On the N-rich side of the Li–N phase diagram, the structure searches have predicted that P63/mmc LiN2 should also be a thermodynamically stable compound. - The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
- Methane, the primary component of natural gas, could play an important role as feedstock to produce value-added chemicals. Since we enjoy abundant supply of natural gas, the last few decades have witnessed a growing requirement for an effective scheme to transform methane to fine commodities. A significant problem chemical industry faces is how one could activate methane. The followings are the major causes why the activation of methane is so intricate. Firstly, the sp3 C-H bond is too strong as exemplified by its large bond dissociation energy (104 kcal/mol). Secondly, its non-polar nature makes it difficult to be trapped in solvents or on surfaces which may catalyze the C-H bond activation. Finally, we need to take care of a problem of overoxidation because the products of the methane functionalization often include a C-H bond which is more reactive than that of methane. For starters, in this paper, we will zero in on the first problem, namely the C-H bond dissociation, because nothing would happen without the C-H bond breaking. In the reactions of methane on most heterogeneous catalysts, this process is regarded as the rate-determining step and researchers are trying very hard to lower the activation barrier for that process.
Papers
Presentations
- Japan Society of Theoretical Chemistry
- American Chemical Society
- Society of Computer Chemistry,Japan
- Japan Society for Molecular Science
- The Chemical Society of Japan
- Molecular Understanding of the Adhesive Force between a Metal Oxide Surface and an Epoxy Resin: Effects of Surface Water
- Orbital views of molecular conductance perturbed by anchor units
- Excellent academic achievement at Faculty of Engineering
Educational
Educational Activities
I conducted the instruction of computational chemistry experiment at the experiment courses at Department of Applied Chemistry. (until Feb. 2022)
I taught students how to read English literature in chemistry at Department of Applied Chemistry. (until Feb. 2022)
I taught students how to read English literature in chemistry at Department of Applied Chemistry. (until Feb. 2022)
Social


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