Computational Study of Structure Sensitivity in Methylcyclohexane Dehydrogenation on Platinum
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K Li, S Zhen, M Xu, J Wang, F Tong, D Chen…
ACS …, 2026
ACS Publications
For liquid organic hydrogen carriers (LOHCs), developing efficient hydrogen release strategies is crucial to advancing storage technologies. The methylcyclohexane (MCH)-toluene (TOL) system holds promise, yet its practical use remains limited by high dehydrogenation temperature, by-product formation, and catalyst deactivation. Here, machine-learning-assisted transition-state exploration, density functional theory calculations, and microkinetic simulations are combined to unravel the complex MCH …
