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在现实条件下对典型的MXenes进行电催化CO₂减少机制的理论研究

Xueli Liu¹, Lanlan Yao¹, Sijia Zhang¹

¹Hangzhou Institute of Advanced Studies, Zhejiang Normal University, Hangzhou 311231, China.

Inorganic chemistry

|March 29, 2024

概括

MXenes显示了电催化二氧化碳减排的潜力. V2CH倾向于CO/HCOOH,而Mo2CH倾向于HCHO/CH3OH/CH4,为这些二维材料提供了CO2RR机制的见解.

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
计算化学的计算化学

背景情况:

MXenes是新兴的2D材料,具有电催化二氧化碳还原反应 (CO2RR) 的显著潜力.
电化学条件极大地影响了CO2RR中的催化剂性能,活性相和反应机制.
了解这些影响对于设计高效的二氧化碳转化催化剂至关重要.

研究的目的:

在使用第一原理计算的不同电化学条件下,研究V2C,Mo2C和Ti3C2MXenes的稳定表面结构.
根据热力学稳定相,阐明这些MXenes上对C1产品的CO2RR机制.
为了确定电解质 (二碳酸盐离子) 和表面终结对CO2RR活动的影响.

主要方法:

使用第一原则计算来确定MXene的表面结构.
普尔贝克斯图被用来绘制不同电化学电位和pH下稳定相的地图.
热力学稳定性分析为CO2RR机制的研究提供了信息.

主要成果:

发现H*终结在实际CO2RR条件下主导V2C,Mo2C和Ti3C2MXenes的表面.
二碳酸盐离子是一种常见的电解质,在研究的MXene表面上表现出不利的吸附.
V2CH对CO和HCOOH产生表现出更高的活性,而Mo2CH对HCHO,CH3OH和CH4合成表现出更高的活性.

结论:

根据其组成和应用的电化学条件,MXenes表现出可调节的CO2RR活性.
表面终结和电解质相互作用在MXenes上的CO2RR机制中起着至关重要的作用.
这项研究为设计基于MXene的电催化剂,用于选择性二氧化碳转化提供了基本的见解.

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