| 研究実績の概要 |
From last year, we have clarified the factors controlling the catalytic activity, catalytic area of multiple C doped h-BN surface (h-BNC). While, with the increasing of doping C atoms, the spin multiplicity of total system becomes complicated. The stability of the h-BNC is also not clarified for the experimental design. These two main problems are solved in this year. The influence factors for the spin multiplicity are clarified. The stability of h-BNC is calculated by considering various of experimental condition. The current calculation results will provide a theoretical direction for the experimental design of efficient material for reaction involving oxygen molecule. It will raise the efficiency to design effective h-BN based and tune its catalytic area. The paper related to the theoretical investigations is under preparation.
One cooperation work with experimental group has been done to clarify the activity of h-BN surface. While, it is still big challenge for synthesis of theoretical calculated h-BNC. Therefore, the investigation of catalytic activity of h-BN surface supported metal cluster was chosen as the first try. Experimental results and theoretical calculations indicate that surface engineering on defects of Ni/h-BN catalyst favor the adsorption and catalytic activation of CH4 and CO2 via electron donor/acceptor mechanisms of metal-support interaction.
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