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在Au-Water接口的电还原

Xueping Qin¹, Tejs Vegge¹, Heine Anton Hansen¹

¹Department of Energy Conversion and Storage, Technical University of Denmark, Kgs. Lyngby2800, Denmark.

Journal of the American Chemical Society

|January 11, 2023

概括

离子通过促进二氧化碳的激活和抑制的演化,显著增强了电化学的二氧化碳降解. 这项研究为金水界面的反应提供了全面的自由能量图.

科学领域:

电化学
计算化学
材料科学

背景情况:

电化学二氧化碳减排 (CO2RR) 对清洁能源至关重要,但其机制,特别是电解质离子的作用,尚不清楚.
金属离子对界面上的CO2RR的影响是有争议的,没有完整的自由能量图.
了解这些因素对于优化CO2RR效率至关重要.

研究的目的:

系统地研究CO2RR在水界面上的机制.
阐明 (K+) 离子在二氧化碳激活和选择性中的特定作用.
导出 CO2RR 和相应的演变反应 (HER) 的综合性自由能量图.

主要方法:

一开始的分子动力学 (AIMD) 模拟.
与AIMD (SG-AIMD) 集成的缓慢增长采样用于准确的自由能量计算.
电化学接口的计算建模.

主要成果:

CO2RR在K+离子的内球接口上是容易的,显示CO2激活的低自由能量障碍.
通过诱导动力阻塞效应来抑制竞争性HER,将Volmer步骤屏障提高到1. 27 eV.
一个全面的自由能量图说明了CO2RR和HER的热力学和动力学.

结论:

在提高二氧化碳电还原性能方面,酸起着至关重要的作用.
K+离子促进二氧化碳吸附和激活,同时抑制演变反应.
这些发现为设计高效的CO2RR电催化剂提供了关键的机械见解.

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