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

作者：Aqsa Abid, Xiaoying Sun, Yuqing Tang, Yi Xiao, Bo Li · 发表于：iScience · 年份：2025 · DOI：10.1016/j.isci.2025.113480 · 被引用次数：6 · 研究领域：Catalytic Processes in Materials Science、MXene and MAX Phase Materials、Ammonia Synthesis and Nitrogen Reduction

-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.