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双金属结合金属有机框架作为双功能电催化剂,用于整体的水分离

Tsz Lok Wan¹, Junxian Liu¹, Xin Tan²

¹School of Mechanical, Medical and Process Engineering, Queensland University of Technology, Brisbane, QLD, Australia. Liangzhi.kou@qut.edu.au.

|June 2, 2023

概括

具有双金属位点的二维结合金属有机框架 (2D c-MOF) 显示出对高效的整体水分的承诺. PcCo-O₈-Rh在和氧进化反应中表现出优异的双功能电催化剂活性.

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
计算化学计算化学

背景情况:

有效的电催化剂对于通过整体水分的可再生能源转化至关重要.
作为潜在的催化材料,二维结合金属有机框架 (2D c-MOF) 正在出现.

研究的目的:

识别和评估具有双金属位点的新型二维c-MOF作为整体水分的高性能电催化剂.
研究拉伸应变对这些材料电催化活性的影响.

主要方法:

使用第一原则计算来选和分析候选2D c-MOF.
该研究的重点是进化反应 (HER) 和氧进化反应 (OER) 的机制.
电子特性,特别是金属原子的d波段中心 (εd),与催化活性相关.

主要成果:

PcCo-O₈-Rh被确定为一种优质的双功能电催化剂,Rh作为HER和OER的活性位点.
催化剂表现出较低的超电位: η_HER = -0.19 V 和 η_OER = 0.25 V.
拉伸式应变被发现是通过调整中间吸附和d频段中心来优化HER/OER活动的有效方法.

结论:

一个新的二维c-MOF家族与双金属位点已被介绍为高效的双功能电催化剂,用于整体的水分离.
这些材料为可持续能源转换技术提供了一个有希望的途径.
计算选为设计先进的电催化剂提供了一种有价值的方法.

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