Molecular spin-switch for effective electron-hole separation at hybrid interfaces for application in photocatalysis

• Project/Area Number: 16K17946
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Energy-related chemistry
• Research Institution: Kyushu University
• Principal Investigator: Staykov Aleksandar 九州大学, カーボンニュートラル・エネルギー国際研究所, 准教授 (80613231)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000); Fiscal Year 2017: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000); Fiscal Year 2016: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
• Keywords: DFT / simulation / spin switch / 光触媒

Outline of Final Research Achievements

I used the DFT approach to calculate the work functions of KTaO3, Cr-TPP-Cl (Cr is 3+ charge), Cr-TPP (Cr is 2+ charge) and Pt. Then I assumed a system as follow: KtaO3, Cr-TPP-Cl (Cr is 3+ charge), Cr-TPP (Cr is 2+ charge) and Pt. In this system the work functions follow the following dependence: 2.3 eV; 4.6 eV; 3.8 eV; 5.6 eV. Such work functions will lead to electron transfer from KTaO3 to Cr-TPP-Cl (Cr is 3+ charge). As a result, Cr 3+ will become C3 2+ and the Cl will migrate to the second Cr-TPP molecule which will simultaneously donate electron to Pt. As a result, the work functions will be reordered for the new system of KtaO3, Cr-TPP (Cr is 2+ charge), Cr-TPP-Cl (Cr is 3+ charge), and Pt as follows: 2.3 eV; 3.8 eV; 4.6 eV; 5.6 eV.