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转化金属在添加的石墨上,以实现高效的氧降解反应:一项DFT研究

Ning Wang¹, Siyu Gan¹, Yunfeng Mao²

¹School of Science, Key Laboratory of High-Performance Scientific Computation, Xihua University, Chengdu 610039, China.

Physical chemistry chemical physics : PCCP

|January 3, 2024

概括

高活性,低成本的单原子催化剂对于燃料电池至关重要. 在石墨丁 (GDY) 上用OH连接物修改过渡金属催化剂通过削弱中间吸附来提高氧降解反应 (ORR) 性能.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
催化剂是一种催化剂.

背景情况:

质子交换膜燃料电池需要高效且负担得起的催化剂来进行氧降解反应 (ORR).
固定在添加石墨 (GDY) 上的过渡金属显示出 ORR 电催化剂的前景,但活性位点支持关系尚未完全理解.

研究的目的:

系统地研究化石墨烯 (TMC2N2) 上的单个过渡金属原子 (3d和4d) 作为ORR的电催化剂.
通过修改催化剂结构来了解和改善ORR性能,以应对强中间吸附等挑战.

主要方法:

对18个TMC2N2结构进行热力学稳定性的计算选.
在TMC2N2和修改的TMC2N2-OH结构上对ORR中间体吸附的理论研究.
分析电子结构和协调环境,以与催化活性相关联.

主要成果:

18个TMC2N2结构表现出良好的热力学稳定性.
与Pt相比,在TMC2N2上强烈的*OH吸附阻碍了ORR活动.
对高价值金属复合物的修改 (TMC2N2-OH) 削弱了中间吸附,特别是*OH,增强了ORR的催化活性.

结论:

该研究阐明了用于ORR的基合GDY支物和过渡金属活性位点之间的关系.
MnC2N2-OH,CoC2N2-OH和TcC2N2-OH表现出显著的ORR催化活性,具有较低的超电位.
在GDY上调整单原子催化剂的协调环境是开发先进电催化剂的有效策略.

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