Precision Catalysis in Dehydrogenation of Liquid Organic Hydrogen Carriers: Molecular Structure-Geometry-Electronic Interplay for Enhanced Hydrogen Evolution

Yongxiao Tuo , Jingying Qu , Huailu Sun , Hongwei Gai , Xiangyuan Qu , Junlun Zhu , Xiaohui Sun , De Chen , Xiang Feng

Carbon Energy ›› 2026, Vol. 8 ›› Issue (3) : e70146

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Carbon Energy ›› 2026, Vol. 8 ›› Issue (3) :e70146 DOI: 10.1002/cey2.70146
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Precision Catalysis in Dehydrogenation of Liquid Organic Hydrogen Carriers: Molecular Structure-Geometry-Electronic Interplay for Enhanced Hydrogen Evolution
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Abstract

The advancement of hydrogen-based energy systems necessitates innovative solutions for safe, efficient hydrogen storage and transportation. Liquid organic hydrogen carriers (LOHCs) emerge as a transformative technology by combining high hydrogen capacity, excellent stability, and seamless integration with existing fuel infrastructure, enabling large-scale, long-distance hydrogen logistics. Despite these merits, challenges in dehydrogenation kinetics and catalyst instability impede practical deployment. Herein, we present a comprehensive mechanistic review of dehydrogenation pathways across diverse LOHC platforms, including cyclohexane, methylcyclohexane, decalin, dodecahydro-N-ethylcarbazole, perhydro-dibenzyltoluene/benzyltoluene, bicyclohexyl, and indole-based LOHCs. Compared with previous reviews, this study integrates geometric and electronic effects across multiple LOHC systems to identify cross-cutting structure–activity principles. Building on this framework, it further reveals reactant-dependent rules for active-site regulation, where the molecular architecture of hydrogen carriers critically determines the required catalyst characteristics. This perspective establishes a unified framework that links molecular descriptors to coordination-specific active sites, thereby advancing precision catalyst design for next-generation LOHC technologies.

Keywords

electronic effect / geometric effect / LOHC dehydrogenation / metal catalyst / structure–performance relationship

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Yongxiao Tuo, Jingying Qu, Huailu Sun, Hongwei Gai, Xiangyuan Qu, Junlun Zhu, Xiaohui Sun, De Chen, Xiang Feng. Precision Catalysis in Dehydrogenation of Liquid Organic Hydrogen Carriers: Molecular Structure-Geometry-Electronic Interplay for Enhanced Hydrogen Evolution. Carbon Energy, 2026, 8 (3) : e70146 DOI:10.1002/cey2.70146

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