First principles-based approaches for catalytic activity on the dehydrogenation of liquid organic hydrogen carriers: A review.

To address the growing demands for renewable energy storage and reduce carbon emissions to the environment, the search for safe and valuable energy storage systems is needed. The environment and human health are unaffected by using hydrogen as a fuel because it is clean, efficient, and environmentally benign. However, the absence of efficient hydrogen storage methods is one of the technical barriers to introducing hydrogen energy on a wider scale. Liquid organic hydrogen carriers (LOHCs) have been viewed as promising potential candidates for hydrogen storage because of their low cost, high hydrogen storage capacity, reversibility, and compatibility with existing energy supply infrastructures. However, associated with LOHCs, there are significant kinetic barriers in the reversible hydrogenation/dehydrogenation processes, which demands the use of effective catalysts. In this review, first-principles studies are given attention in recent activities in advancing the design of heterogeneous catalysts for the dehydrogenation of LOHC compounds—here, the designs include the use of supported catalysts and bimetallic catalysts—and determining the effect of the metal surface (facet dependence) on the mechanism of catalytic activity. The review concludes with a mention of some challenges, and outlook research directions for improved catalyst design in the dehydrogenation of LOHCs. • Review of the dehydrogenation of LOHC's developments, challenges, and prospects. • Focuses on improving the design of effective catalysts for dehydrogenation of LOHC. • LOHC is a promising option for clean and low-cost high hydrogen storage capacity. • First-principles insights on the design of supported and bimetallic catalysts. [ABSTRACT FROM AUTHOR]