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Issue 33, 2020
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C–H activation of light alkanes on MXenes predicted by hydrogen affinity

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Abstract

C–H activation of light alkanes is one of the most important reactions for a plethora of applications but requires catalysts to operate at feasible conditions. MXenes, a new group of two-dimensional materials, have shown great promise as heterogeneous catalysts for several applications. However, the catalytic activity of MXenes depends on the type and distribution of termination groups. Theoretically, it is desired to search for a relation between the catalytic activity and the termination configuration by employing a simple descriptor in order to avoid tedious activation energy calculations. Here, we show that MXenes are promising for splitting C–H bonds of light alkanes. Furthermore, we present how a quantitative descriptor – the hydrogen affinity – can be used to characterize the termination configuration of Ti2CTz (T = O, OH) MXenes, as well as the catalytic activity towards dehydrogenation reactions, using propane as model system. First-principles calculations reveal that the hydrogen affinity can be considered as an intrinsic property of O and OH terminated Ti2C MXenes, in which the mean hydrogen affinity for the terminated Ti2C MXenes is linearly correlated to the statistical average of their OH fraction. In addition, the C–H activation energies exhibit a strong scaling relationship to the hydrogen affinity. This quantity can therefore yield quick predictions of catalytic activity of terminated Ti2C MXenes towards C–H activations, and even predict their chemical selectivity toward scissoring different C–H bonds. We believe that the hydrogen affinity will accelerate the discovery of further applications of the broad family of MXenes in heterogeneous catalysis.

Graphical abstract: C–H activation of light alkanes on MXenes predicted by hydrogen affinity

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Supplementary files

Article information


Submitted
06 May 2020
Accepted
24 Jul 2020
First published
24 Jul 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 18622-18630
Article type
Paper

C–H activation of light alkanes on MXenes predicted by hydrogen affinity

K. Niu, L. Chi, J. Rosen and J. Björk, Phys. Chem. Chem. Phys., 2020, 22, 18622
DOI: 10.1039/D0CP02471F

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