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Oxygen reduction reaction (ORR) in fuel cells on carbon-based metal-free electrocatalysts by first-principles multiscale simulations.

通过第一原理多尺度模拟，在碳基无金属电催化剂上进行燃料电池中的氧还原反应（ORR）。

基本信息

批准号：
22KJ2131
负责人：
WANG YUELIN
金额：
$ 1.09万
依托单位：
Osaka University
依托单位国家：
日本
项目类别：
Grant-in-Aid for JSPS Fellows
财政年份：
2023
资助国家：
日本
起止时间：
2023-03-08 至 2024-03-31
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22KJ2131/
关键词：
fuel cell DFT AIMD

项目摘要

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.

为了提高ORR的电催化活性，通过掺杂原子来修饰结构是提高其电催化活性的好方法。这里，我们选择了N掺杂的GDY来研究其ORR活性。因此，本论文的研究目的主要集中在三个方面，即：(1)筛选合适的GDY上无金属原子作为电催化剂进行ORR第一性原理多尺度模拟，通过对GDY的本征性质(如电学性质)的分析，找出无金属原子的掺杂机理。(2)考察了ORR在水条件下的电催化活性。(3)从热力学和动力学两个层面分析了ORR反应路径。目前，我们已经研究了SP-N和吡啶N掺杂GDY，以考察ORR的电催化活性。为了模拟真实的实验条件，(1)在N掺杂的GDY中加入石墨烯(G)作为载体，以提高电极的导电性。(2)用从头算分子动力学(AIMD)方法模拟表面有水的水环境，计算ORR中间体的溶剂化能。最后，我们进行了自由能图(基于热力学分析)来证明和预测实验观察到的一系列材料的活度趋势。所有计算将使用ATOM技术(状态)代码的模拟工具进行，并使用NEB方法研究ORR机制。