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作为氧气演变反应和氧气减少反应 (OER/ORR) 的双功能电催化剂的二维金属有机框架:一个理论研究研究

Feifei Xu¹, Zhixiao Gao¹, Zhencui Ge²

¹School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao 266580, Shandong, China. wyguo@upc.edu.cn.

Physical chemistry chemical physics : PCCP

|June 26, 2023

概括

我们探索了二维金属有机框架 (MOFs) 作为金属空气电池中氧气演变 (OER) 和氧气减少 (ORR) 的双功能催化剂. 基于和的MOF显示出有希望的低超潜力,表明其高效率.

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:

金属空气电池需要高效的双功能催化剂来进行氧化演化 (OER) 和氧减氧 (ORR) 反应.
二维 (2D) 导电金属有机框架 (MOFs) 是一种有希望的材料类别,用于催化应用.

研究的目的:

系统地研究二维MOF的催化性能,特别是M3 ((C6Se6) 2 (M =各种过渡金属),用于OER和ORR.
为金属空气电池识别具有高效率的新型双功能电催化剂.

主要方法:

使用第一原理计算来研究M3(C6Se6) 2MOFs的稳定性,电子结构和催化活性.
火山图,轮图,d波段中心理论和晶体轨道汉密尔顿群 (COHPs) 用于分析活动趋势和结构-属性关系.

主要成果:

Co3 ((C6Se6) 2) 和Rh3 ((C6Se6) 2) 显示出有前途的双功能催化活性,对OER和ORR都具有较低的过度潜力.
作为ORR催化剂,Ir3(C6Se6)2表现出色,具有较低的超电位.
活动趋势与中间吸附强度和中心金属离子的d电子特性相关.

结论:

M3(C6Se6)2系列,特别是Co和Rh变种,被认为是金属空气电池的高效双功能电催化剂.
这项研究为设计用于电化学应用的二维MOF提供了宝贵的见解,并为未来的催化剂开发提供了参考.

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