Large range functionalization of h-BN monolayer by Carbon doping

2018 Fiscal Year Final Research Report

• Project/Area Number: 17K14429
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: GAO MIN 北海道大学, 触媒科学研究所, 助教 (40784202)
• Project Period (FY): 2017-04-01 – 2019-03-31
• Keywords: DFT / h-BN 表面 / ドープ / 酸素分子 / 触媒活性

Outline of Final Research Achievements

By controlling the energy difference between the highest occupied defect level of the doped atoms and the bottom of the conduction band of h-BN, the catalytic activity and active area of surface can be tuned. In the present research, the system closed to the experimental ones with multiple carbon atoms was investigated. The influence of, concentration, edge effect, the geometry of doped carbon atoms on the electronic properties and the stability of C@h-BN surface was clarified. The catalytic activity of C@h-BN surface for O2 molecule activation can be predicted by the electronic structure of the surface. The computational time is high decreased. The C@h-BN surface with high catalytic activity of O2 molecule activation was proposed theoretically.

Free Research Field

計算化学　触媒化学

Academic Significance and Societal Importance of the Research Achievements

The factors that are responsible for oxygen activation activation is elucidated. The relationship between doped atoms and properties of h-BN surface will be clarified. This research plan will provide a theoretical direction for the experimental design of material for reaction involving O2 molecule.