wolleQ-Energy Innovator Fellowship25統合新領域学府オートモーティブサイエンス専攻博士後期課程1年カーボンニュートラル・エネルギー国際研究所 准教授Fossil fuels are one of the major sources of CO2 emissions worldwide. Therefore, reactions such as the production of hydro-gen as a zero-emission fuel or the conversion of emitted CO2 to hydrocarbons have been studied as solutions to decrease the con-centration of CO2 in the atmosphere. Both reactions can be per-formed utilizing photocatalysis as a clean method. However, the main challenge of this method is finding new catalysts to achieve high activity under sunlight. Recently high-pressure and high-entropy ceramics have been studied as active photocatalysts, but the mechanism of their high activity is not well-known.1,2 Among various photocatalysts, TiO2 demonstrates to be one of the most promising, though its activity is limited to the ultravio-let region of sunlight due to its wide bandgap. The High-pressure TiO2 columbite phase (Fig. 1a) has shown good photocatalytic properties for both hydrogen production and CO2 conversion af-ter being stabilized by the high-pressure torsion method (Fig. 1b). This research aims to clarify the mechanisms for the high pho-tocatalytic activity of columbite utilizing theoretical and experi-mental methods. The preliminary ab-initio calculations showed that the stabilization of oxygen-deficient columbite is highly ben-eficial for hydrogen production because of its high surface activ-ity for water splitting. High-entropy ceramics, including oxides and oxynitrides, also demonstrate good photocatalytic activity. With at least five prin-cipal cation elements, these materials allow infinite combinations of elements to achieve specific properties. This research aims to employ theoretical calculations to find the mechanism of pho-tocatalytic reactions on these high-entropy materials (Fig. 1c). Clarification of the mechanism can finally lead to the design and synthesis of new high-entropy photocatalysts with high activity for hydrogen production and CO2 conversion.指導教員からメッセージ指導教員からメッセージReferences: [1] J. Hidalgo-Jimenez, Q. Wang, K. Edalati, J. Cubero-Sesin, H. Razavi-Khosroshahi, Y. Ikoma, D. Gutierrez-Fallas, F.A. Dittel-Meza, J.C. Rodriguez-Rufino, M. Fuji, Z. Horita, Int. J. Plasticity 2020, 124, 170-185. [2] P. Edalati, Q. Wang, H. Razavi-Khosroshahi, M. Fuji, T. Ishihara, K. Edalati, J. Mater. Chem. A 2020, 8, 3814–3821.Photocatalysis is perhaps the cleanest technology to produce H2 from water or convert CO2 to value-added components, but the main drawback of this technology is the low activity of available photocatalysts. High-entropy photocatalysts - introduced first at Kyushu University and considered cutting edge materials in hydrogen technologies by the Royal Chemical Society - are potential candidates in this regard. The research by Jacqueline attempts to clarify the mechanism underlying the high activity of these materials by first-principles calculations. Her final goal is to theoretically design highly active high-entropy photocatalysts and experimentally synthesize and use them for H2 production and CO2 conversion.Research facilities in Kaveh Lab.(Fig. 1) (a) Phase diagram of TiO2, (b) schematic representation of high-pressure torsion, and (c) constructed crystal structure of a high-entropy oxide photocatlyst. Edalati KavehAb Initio Calculation and experimentation to design new photocatalysts able improve the effi-ciency in decarbonization methodsHigh-pressure and high-entropy ceramics as new family of photocatalysts for hydrogen production and CO2 conversion: Ab initio calculations and experimentsJacqueline Andrea Hidalgo Jiménez20f
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