Tailoring the catalytic performance of MXenes in propane dehydrogenation by layer substitution from microkinetic simulations

IF 4.1 2区综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES

iScience Pub Date : 2025-09-07 DOI:10.1016/j.isci.2025.113480

Aqsa Abid , XiaoYing Sun , Yuqing Tang , Yi Xiao , Bo Li

引用次数: 0

Abstract

The reactivity and catalytic performance of MXenes in propane dehydrogenation (PDH) are highly dependent on their composition. This study explores modifying MXenes by substituting their X-layers with carbon, nitrogen, or a mix of both. Density functional theory (DFT) and microkinetic simulations show that these substitutions substantially alter the catalytic mechanism. Nitrogen substitution shifts the p-band center of oxygen active sites closer to the Fermi level, significantly lowering the energy barrier for the first C−H bond activation. Microkinetic analysis further confirms that nitrogen-substituted MXenes exhibit the highest turnover frequency (TOF) for propane conversion and propylene formation. The findings demonstrate that PDH reactivity can be precisely tuned by X-layer substitution, offering a strategy for optimizing MXene-based catalysts.

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用微动力学模拟的层取代来调整MXenes在丙烷脱氢中的催化性能

MXenes在丙烷脱氢（PDH）中的反应活性和催化性能高度依赖于它们的组成。这项研究探索了通过用碳、氮或两者的混合取代其x层来修饰MXenes的方法。密度泛函理论（DFT）和微动力学模拟表明，这些取代极大地改变了催化机理。氮取代使氧活性位点的p带中心更接近费米能级，显著降低了第一个C−H键激活的能垒。微动力学分析进一步证实，氮取代的MXenes在丙烷转化和丙烯形成中表现出最高的周转频率（TOF）。研究结果表明，通过x层取代可以精确调节PDH的反应性，为优化mxene基催化剂提供了一种策略。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

iScience Multidisciplinary-Multidisciplinary

CiteScore

7.20

自引率

1.70%

发文量

1972

审稿时长

6 weeks

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