Theoretical design of novel nanocatalysts using abundant elements

2018 Fiscal Year Final Research Report

• Project/Area Number: 15K05387
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: National Institute for Materials Science
• Principal Investigator: Lyalin Andrey 国立研究開発法人物質・材料研究機構, エネルギー・環境材料研究拠点, NIMS特別研究員 (70542273)
• Research Collaborator: Taketsugu Tetsuya ; Maeda Satoshi
• Project Period (FY): 2015-04-01 – 2019-03-31
• Keywords: クラスター / 理論化学 / 触媒反応 / 表面・界面

Outline of Final Research Achievements

The proposal has been devoted to theoretical design of novel nanocatalysts based on abundant elements with the primary focus on elucidation of the structural and support effects. We have performed systematic investigation on reactivity of metal clusters in the regime of structural fluxionality by adopting the global reaction route mapping (GRRM) technique for the processes of H2, O2, and NO adsorption and dissociation. We have revealed the important role of the support effects for functionalization of Ni clusters for hydrogen elimination reactions; performed theoretical design of a number of new and effective electrocatalysts for the oxygen reduction reaction (ORR) and the hydrogen evolution reaction (HER) based on the hexagonal boron nitride, nitridated carbon and carbon nitride. Our calculations demonstrate the principal ability to functionalize inert materials opening new way to design effective Pt-free catalysts for fuel cell technology. The research plan has been fully completed.

Free Research Field

化学

Academic Significance and Societal Importance of the Research Achievements

Strategy for a systematic analysis and prediction of reactivity of small metal clusters accounting for structural fluxionality has been developed. It is demonstrated the ability to functionalize inert materials and design effective nanocatalysts using materials had never been considered as catalyst.