201. Two-dimensional B7P2: Dual-purpose functional material for hydrogen evolution reaction/hydrogen storage.
- Author
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Wei, Yuhua, Gao, Feng, Huang, Haicai, and Jiang, Gang
- Subjects
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HYDROGEN storage , *HYDROGEN evolution reactions , *DENSITY functional theory , *GIBBS' free energy , *HYDROGEN as fuel , *ALKALI metals - Abstract
It is well known that the development of dual-purpose materials is more significant and valuable than single-use materials due to the diversity of their use purposes. Based on density functional theory (DFT), the hydrogen evolution/hydrogen storage characteristics of two-dimensional (2D) B 7 P 2 monolayer are systematically studied in this paper, focusing on the key word of clean energy-"hydrogen". The results show that the B 7 P 2 monolayer can be used as a stable metal-free decorated catalyst for hydrogen evolution reaction (HER), which is renewable and environmentally friendly. The calculated Gibbs free energy (Δ G H∗) is 0.06 eV, which is comparable or even better than that of Pt catalyst (Δ G H∗ = −0.09 eV). In addition, we also found that the increase of hydrogen coverage and strain driving (−2%–2%) did not further enhance the HER activity of B 7 P 2 monolayer, showing a poor Δ G H∗. In the aspect of hydrogen storage, we have investigated the hydrogen storage performances of alkali-metal (Li, Na and K) doped B 7 P 2. It is found that in the fully loaded case, B 7 P 2 Li 6 is a promising hydrogen storage material with a 7.5 wt% H 2 content and 0.15 eV/H 2 average hydrogen adsorption energy (E ave). Moreover, ab initio molecular dynamics (AIMD) calculations show that there is no dynamic barrier for H 2 desorption of Li-decorated B 7 P 2 monolayer. In conclusion, our results indicate that the B 7 P 2 monolayer is not only an excellent catalyst for HER, but also a promising hydrogen storage medium. [Display omitted] • Li-decorated B 7 P 2 monolayer is promising as hydrogen storage material. • Hydrogen storage densities is up to 7.5 wt%, higher than DOE's target of 5.5 wt%. • The calculated Δ G H∗ of B 7 P 2 monolayer is 0.06 eV, which is lower than that of Pt catalyst (−0.09 eV). • B 7 P 2 monolayer is a new two-dimensional material with dual-purpose. [ABSTRACT FROM AUTHOR]
- Published
- 2022
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