Boosting Hydrogen Production from Hydrogen Iodide Decomposition over Activated Carbon by Targeted Removal of Oxygen Functional Groups: Evidence from Experiments and DFT Calculations

Xuhan Li, Ran Zhang and Liqiang Zhang ()
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Xuhan Li: School of Nuclear Science, Energy and Power Engineering, Shandong University, Jinan 250061, China
Ran Zhang: School of Nuclear Science, Energy and Power Engineering, Shandong University, Jinan 250061, China
Liqiang Zhang: School of Nuclear Science, Energy and Power Engineering, Shandong University, Jinan 250061, China

Energies, 2025, vol. 18, issue 16, 1-18

Abstract: In the thermochemical sulfur–iodine water splitting cycle for hydrogen production, the hydrogen iodide (HI) decomposition reaction serves as the rate-determining step, and its high efficiency relies on the precise design of active sites on the catalyst. This paper combines experimental characterization with density functional theory (DFT) calculations, focusing on activated carbon catalysts. By regulating the types and contents of oxygen-containing functional groups through H 2 reduction treatment at different temperatures, the influence of oxygen-containing functional groups on HI decomposition was investigated. The results show that H 2 reduction treatment can gradually remove oxygen-containing functional groups such as carboxyl, hydroxyl, and carbonyl groups on the surface of activated carbon without significantly affecting the pore structure. Catalytic activity tests conducted under the typical reaction temperature of 500 °C confirmed that as the content of oxygen-containing functional groups decreases, the HI decomposition efficiency increases. DFT calculations further revealed the role of oxygen-containing functional groups: they inhibit the chemisorption of reactant HI on unsaturated carbon atoms and alter the desorption activation energy of product H 2 , thereby affecting the overall reaction process. This study provides important theoretical guidance and experimental basis for designing efficient HI decomposition catalysts.

Keywords: hydrogen production; hydrogen iodide decomposition; activated carbon; oxygen functional group; DFT calculation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2025
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