Identification of factors that determine the ionization potential and building a database toward development of novel photocatalyst materials

2021 Fiscal Year Final Research Report

• Project/Area Number: 18K04692
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Review Section: Basic Section 26020:Inorganic materials and properties-related
• Research Institution: National Institute of Advanced Industrial Science and Technology (2021); Tokyo Institute of Technology (2020); Chiba University (2018-2019)
• Principal Investigator: Hinuma Yoyo 国立研究開発法人産業技術総合研究所, エネルギー・環境領域, 主任研究員 (80648238)
• Project Period (FY): 2018-04-01 – 2022-03-31
• Keywords: イオン化ポテンシャル / 触媒 / 仕事関数 / 電子親和力 / 酸化物 / Mars-van Krevelen効果 / Electron scavenger効果

Outline of Final Research Achievements

The ionization potential and related physical quantities of electron affinity and work function were obtained for various binary and ternary oxides, and transition metal hydrides, carbides, nitrides, and sulfides, and a database was created. Surface oxygen vacancies can have a large effect on catalytic activity, but are expensive to calculate. A correlation between this energy and electron affinity was discovered, which contributes to speeding up the search for new catalyst materials.

Free Research Field

材料工学

Academic Significance and Societal Importance of the Research Achievements

イオン化ポテンシャルおよび関連する物理量である電子親和力と仕事関数を求めることで、触媒活性が高いと思われる物質を比較的低計算コストで推測することが可能になり、社会的意義があった。特に、担体への金属ナノ粒子の吸着による表面活性化の有無は、吸着される担体とナノ粒子の電子親和力あるいは仕事関数から予測することができ、社会的意義と学術的意義がある。