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Liquid organic hydrogen carriers (LOHCs) provide a method for storing and releasing hydrogen through chemical bonding via hydrogenation and dehydrogenation processes, enabling large-scale hydrogen storage and transport. However, a significant limitation of current LOHC systems is the high temperature required to release the hydrogen gas. There is a strong need to discover new LOHC pairs that meet various physical and chemical property constraints. To address this, a computational screening workflow encompassing molecule acquisition, property-based screening, result generation, and verification steps is developed. Ultimately, 17 optimal LOHC candidates are identified, including nine N -containing compounds, four O-containing compounds, and four hydrocarbons. A detailed investigation of their dehydrogenation pathways on the Pt 6 cluster revealed that C–H bond cleavage is predominantly spontaneous at moderate temperature, indicating the ease of C–H bond cleavage in these compounds and validating the accuracy of our screening procedure. Our findings reveal several promising new LOHC candidates, and the computational screening workflow offers a scalable approach to identifying additional large molecules as potential LOHCs.
Cheng et al. (Wed,) studied this question.