2022 Fiscal Year Annual Research Report
Oxygen reduction reaction (ORR) in fuel cells on carbon-based metal-free electrocatalysts by first-principles multiscale simulations
| Project/Area Number |
22J10937
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| Allocation Type | Single-year Grants |
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| Research Institution | Osaka University |
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Principal Investigator |
WANG YUELIN 大阪大学, 工学研究科, 特別研究員(DC2)
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| Project Period (FY) |
2022-04-22 – 2024-03-31
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| Keywords | fuel cell / DFT / AIMD |
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| Outline of Annual Research Achievements |
In order to improve the ORR electrocatalytic activity, by doping atoms to modification structure is good way to improve the activity. Here, we choose the N doped GDY to investigate the ORR activity. And So, my research purpose is focus on three issues, namely (1) screening the suitable metal-free atoms doped on GDY as electrocatalysts for ORR first-principles multiscale simulations and figure out the doping principle of metal-free atoms by analysis of the intrinsic properties (such as electronic properties). (2) investigating the ORR electrocatalytic activity in water condition. (3) analysis the ORR reaction paths in thermodynamics and kinetics level. At present, we have studied sp-N and pyridine N doped GDY to investigate the electrocatalytic activity of ORR. To simulate the real experiment condition, (1) Graphene (G) is applied as support under the N-doped GDY to enhance the electrode conductivity. (2) we used the ab inito molecular dynamics (AIMD) calculations to simulate the water environment with some H2O on surface to calculate the solvation energy of ORR intermediates. Finally, we performed the free energy diagram (based on thermodynamic analyses) to proving and predicting the experimentally observed activity trends for a range of materials. All calculations will be performed using simulation tool for atom technology (STATE) code and investigated the ORR mechanisms using NEB method.
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| Current Status of Research Progress |
Current Status of Research Progress
1: Research has progressed more than it was originally planned.
Reason
The purpose of this research is to elucidate and design oxygen (O2) reduction reaction (ORR) process in the metal-free carbon catalyst by first-principles multiscale simulation.
At present, we studied the ORR activity on N-doped GDY surface, to simulate the real experiment condition, we used the ab inito molecular dynamics (AIMD) calculations to simulate the water environment with some H2O on surface to calculate the solvation energy of ORR intermediates.And we performed the free energy diagram (based on thermodynamic analyses) to discuss the ORR activity compared with the experiment results.
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| Strategy for Future Research Activity |
In the present work, we only considered about the neural condition. In the further work, we will perform the charge in the system to simulate the more realistic electrolyte. we will use ab inito molecular dynamics(AIMD) to calculate the interface phenomenon. And we plan to further investigate the ORR activity in different charge condition using thermodynamic analyses.
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