Transition metal decorated covalent triazine-based frameworks as a capacity hydrogen storage medium

From ab initio density functional theory (DFT) calculations, the structural stability and hydrogen adsorption capacity of transition metal (TM, TM = Sc, Ti, V, Cr, Mn) decorated covalent triazine-based framework (CTF) are discussed. It is found that by calculation, these TM atoms can adsorb on the C...

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Bibliographic Details
Published in:International journal of hydrogen energy 2018-02, Vol.43 (5), p.2823-2830
Main Authors: He, Hongsheng, Chen, Xiaowei, Zou, Weidong, Li, Renquan
Format: Article
Language:English
Subjects:
Covalent triazine-based frameworks
First-principle calculation
Hydrogen storage
Transition metal
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Summary:From ab initio density functional theory (DFT) calculations, the structural stability and hydrogen adsorption capacity of transition metal (TM, TM = Sc, Ti, V, Cr, Mn) decorated covalent triazine-based framework (CTF) are discussed. It is found that by calculation, these TM atoms can adsorb on the CTF sheet without clusters. The Sc, Ti, V, Cr and Mn decorated CTF are predicated to bind five, four, three, three and two of hydrogen molecules. We found that Sc and Ti decorated CTF are suitable candidates for effective reversible hydrogen storage at near ambient condition, whereas V, Cr and Mn decorated CTF are not promising materials due to too large average bind energies per hydrogen molecule. •TM atoms can adsorb on the CTF without clusters.•Sc, Ti decorated CTF can bind five, four hydrogen molecules, respectively.•Sc and Ti decorated CTF are suitable for hydrogen storage.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2017.12.068