Potassium-doped PC71BM for hydrogen storage: Photoelectron spectroscopy and first-principles studies. (6th April 2021)

• Record Type: Journal Article
• Authors: Lin, De-Qu; Wang, Long-Xi; Song, Cheng-Hui; Du, Ying-Ying; Chen, Guang-Hua; Liu, Chen; Wang, Jia-Ou; Wu, Rui; Qian, Hai-Jie; Ibrahim, Kurash; Li, Hong-Nian
• Is Part Of: International journal of hydrogen energy. Volume 46:Number 24(2021)
• Page Start: 13061
• Page End: 13069
• Publication Date: 2021-04-06
• Subjects: Hydrogen storage -- Fullerene derivative -- K-doped PC71BM -- Photoelectron spectroscopy -- Density functional theory calculations; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2021.01.061
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: We consider the fullerene C70 derivative PC71 BM as a potential onboard hydrogen storage material. As the cases of many sorbents, metal-decoration is needed to increase the adsorption energy of H2 . We study the metal-decoration by intercalating K atoms into a PC71 BM film and performing photoelectron spectroscopy measurements. The results reveal that the maximum stoichiometry is K9 –10 PC71 BM. Then we study the hydrogen storage property of an isolated K9 PC71 BM molecule with density functional theory calculations. A K9 PC71 BM molecule can compactly adsorb 45H2 (6.22 wt%); the compact adsorption structure does not require large interstitial space in solid phase and thus should be able to be realized in experiments. Considering the poor crystallinity of solid PC71 BM (with many large interstitial spaces), a gravimetric capacity >7 wt% can be anticipated. The adsorption energy meets the DOE target of onboard operating temperatures, and van der Waals interaction contributes more than 40% of the adsorption energy. Graphical abstract: Image 1 Highlights: K-doped PC71 BM has the hydrogen storage properties meeting DOE 2025 targets. Van der Waals interaction contributes more than 40% of the adsorption energy. Fullerene derivatives are a library of hydrogen storage materials.