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Updated: Jan 6, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Progress and Perspective on Heterogeneous Catalysis of Liquid Formic Acid Dehydrogenation: Coordination Structure
Huanhuan Zhang1, Yanyan Liu2, Shuling Liu3
1School of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou, 450001, P. R. China.
Abstract:
Formic acid (FA) has attracted significant interest as a renewable liquid-phase hydrogen carrier. Hydrogen generation from FA decomposition is essential for the development of hydrogen economy. Designing highly efficient catalysts with different coordination environments for FA dehydrogenation is crucial for fuel-cell applications. Here, FA dehydrogenation from the perspectives of coordination structure design, activity evaluation, and mechanisms is focused. In particular, the structural design of active sites and dominant factors that determine the catalytic activity/selectivity and reaction mechanism are highlighted. Strategies to design catalysts are proposed based on the aspects of electronic effects, component regulation and synergistic effects, interface effects, and reaction active site design to boost the catalytic activity, selectivity, stability, rate-determining step activity, and overall performance. Simultaneously, it is important to investigate the structure-activity relationship during hydrogen generation. In addition, the experimental protocol (hydrogen generation from FA or FA-SF, SF: sodium formate), calculation of reaction parameters, and determination of products during hydrogen generation are summarized. Finally, challenges, conclusions, and developments based on FA decomposition are presented. Here, guidance for the precise design of high-efficiency catalysts is provided to enhance catalytic performance toward FA decomposition and satisfy the requirements for hydrogen generation in the future.
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