Mechanism of hydrogen storage on Fe3B

Zhao Ding; Hao Li; Ge Yan; Weijie Yang; Zhengyang Gao; Wenhui Ma; Leon Shaw

doi:10.1039/d0cc03741a

Mechanism of hydrogen storage on Fe₃B

Zhao Ding, Hao Li, Ge Yan, Weijie Yang, Zhengyang Gao, Wenhui Ma, Leon Shaw

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

Recent experimental finding has indicated that Fe3B has the capacity to uptake and release hydrogen. However, the mechanism has not been clarified. Here, for the first time, the characteristics were investigated through the electronic structures and energies of H2 molecules adsorbed on Fe3B using density functional theory calculations. Most importantly, this work provides a guideline for experimental investigation of wide-source and low-cost Fe-based hydrogen storage materials. This journal is

Original language	English
Pages (from-to)	14235-14238
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	91
DOIs	https://doi.org/10.1039/d0cc03741a
Publication status	Published - 2020 Nov 25
Externally published	Yes

ASJC Scopus subject areas

Catalysis
Electronic, Optical and Magnetic Materials
Ceramics and Composites
Chemistry(all)
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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abstract = "Recent experimental finding has indicated that Fe3B has the capacity to uptake and release hydrogen. However, the mechanism has not been clarified. Here, for the first time, the characteristics were investigated through the electronic structures and energies of H2 molecules adsorbed on Fe3B using density functional theory calculations. Most importantly, this work provides a guideline for experimental investigation of wide-source and low-cost Fe-based hydrogen storage materials. This journal is ",

author = "Zhao Ding and Hao Li and Ge Yan and Weijie Yang and Zhengyang Gao and Wenhui Ma and Leon Shaw",

note = "Funding Information: This work was supported by the U.S. National Science Foundation (NSF) with the Award No. CMMI-1261782, the National Natural Science Foundation of China (No. 52006073), the Beijing Municipal Natural Science Foundation (2182066), the Natural Science Foundation of Hebei Province of China (B2018502067 and E2020502023) and the Fundamental Research Funds for the Central Universities (JB2015RCY03 and 2017XS121). Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

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AU - Ding, Zhao

AU - Li, Hao

AU - Yan, Ge

AU - Yang, Weijie

AU - Gao, Zhengyang

AU - Ma, Wenhui

AU - Shaw, Leon

N1 - Funding Information: This work was supported by the U.S. National Science Foundation (NSF) with the Award No. CMMI-1261782, the National Natural Science Foundation of China (No. 52006073), the Beijing Municipal Natural Science Foundation (2182066), the Natural Science Foundation of Hebei Province of China (B2018502067 and E2020502023) and the Fundamental Research Funds for the Central Universities (JB2015RCY03 and 2017XS121). Publisher Copyright: © The Royal Society of Chemistry.

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N2 - Recent experimental finding has indicated that Fe3B has the capacity to uptake and release hydrogen. However, the mechanism has not been clarified. Here, for the first time, the characteristics were investigated through the electronic structures and energies of H2 molecules adsorbed on Fe3B using density functional theory calculations. Most importantly, this work provides a guideline for experimental investigation of wide-source and low-cost Fe-based hydrogen storage materials. This journal is

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Mechanism of hydrogen storage on Fe₃B

Abstract

ASJC Scopus subject areas

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