Tailoring the catalytic performance of MXenes in propane dehydrogenation by layer substitution from microkinetic simulations
Aqsa Abid, Xiaoying Sun, Yuqing Tang, Yi Xiao, Bo Li
Abstract
-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.
Topics & Concepts
MXenesDehydrogenationCatalysisPropaneReactivity (psychology)ChemistryDensity functional theoryEthylbenzeneChemical engineeringPhotochemistryQM/MMMaterials scienceInorganic chemistryPropenePyrazineCarbideBattery (electricity)NOxHeterogeneous catalysisTransition stateComputational chemistryOxygenReaction mechanismMolecular dynamicsCatalytic Processes in Materials ScienceMXene and MAX Phase MaterialsAmmonia Synthesis and Nitrogen Reduction