Theoretical investigations on electronic properties of surfaces and boundaries in heterogeneous metal oxide photocatalytic systems and the demonstrations

2015 Fiscal Year Final Research Report

• Project/Area Number: 25410245
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Inorganic industrial materials
• Research Institution: National Institute for Materials Science
• Principal Investigator: Oshikiri Mitsutake 国立研究開発法人物質・材料研究機構, 環境再生材料ユニット, 主幹研究員 (20354368)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 光触媒 / 不均一 / 電子構造 / 吸着 / 量子分子動力学 / 助触媒 / ドーピング / 金属酸化物

Outline of Final Research Achievements

This work is aimed at finding the ways how we can optimize heterogeneous photocatalytic systems including metal oxide photocatalysts by inspecting atomic dynamical properties and electronic properties on the inhomogeneous systems via first principles dynamical simulations. Specifically, structures of adsorbates and boundaries equilibrated at room temperature conditions on the various kind of surfaces, electronic properties caused by the structures, those caused by co-catalysts, and the effects on the electronic properties from additives added to reactive aqueous solution have been elucidated on the heterogeneous systems including metal oxide photocatalysts including V, Ti, W, In, or Ta atoms and so on. We have demonstrated that the first principles approach based on local density approximation have a potential to design inhomogeneous photocatalytic systems with reliability in practical level if the dynamics and the electronic structures of the whole system are taken into account.

Free Research Field

化学