Influence of curved structure on catalytic activity of pai-conjugated carbon catalysis: clarification of dopant effect

2014 Fiscal Year Final Research Report

• Project/Area Number: 24656422
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Structural/Functional materials
• Research Institution: Japan Atomic Energy Agency
• Principal Investigator: SHIMOYAMA Iwao 独立行政法人日本原子力研究開発機構, 原子力科学研究部門 量子ビーム応用研究センター, 研究副主幹 (10425572)
• Co-Investigator(Kenkyū-buntansha): YOSHIGOE Akitaka 独立行政法人日本原子力研究開発機構, 原子力科学研究部門・量子ビーム応用研究センター, 研究主幹 (00283490) ; TERAOKA Yuden 独立行政法人日本原子力研究開発機構, 原子力科学研究部門・量子ビーム応用研究センター, 研究主幹 (10343922) ; SEKIGUCHI Tetsuhiro 独立行政法人日本原子力研究開発機構, 原子力科学研究部門・量子ビーム応用研究センター, 研究主幹 (20373235) ; BABA Yuji 独立行政法人日本原子力研究開発機構, 福島事業管理部, 嘱託 (90360403)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: カーボンアロイ / 触媒活性 / ヘテロ原子ドーピング / NEXAFS / 原子配置 / 曲面構造

Outline of Final Research Achievements

We studied electronic structures at hetero atoms doped in graphite in order to clarify the relationship between catalytic activity of carbon alloy and local structures of hetero atoms. Near-edge X-ray absorption fine structure (NEXAFS) spectroscopy was devoted to analyze graphite surfaces doped with boron, nitrogen, and phosphorus. We interpreted NEXAFS using DV-Xα molecular orbital calculations and found that catalytic activity of oxygen reduction reaction (ORR) is improved when phosphorus sites have curved structures based on the electrochemical measurements. With regard to B-C-N materials prepared by B and N co-doping, we propose new idea of polarization rule that determines atomic arrangements of boron, carbon, and nitrogen atoms based on the relationship between electronic structures and intensity of first π* peak in NEXAFS spectra.

Free Research Field

放射光科学、材料科学