Computational determination of a graphene-like TiB monolayer for metal-ion batteries and a nitrogen reduction electrocatalyst
As an emerging two-dimensional (2D) material, the TiB 4 monolayer possesses intrinsic advantages in electrochemical applications owing to its graphene-like structure and metallic characteristics. In this work, we performed density functional calculations to investigate the electrochemical properties...
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Published in | Physical chemistry chemical physics : PCCP Vol. 25; no. 1; pp. 7436 - 7444 |
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Main Authors | , , , , |
Format | Journal Article |
Published |
08.03.2023
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Online Access | Get full text |
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Summary: | As an emerging two-dimensional (2D) material, the TiB
4
monolayer possesses intrinsic advantages in electrochemical applications owing to its graphene-like structure and metallic characteristics. In this work, we performed density functional calculations to investigate the electrochemical properties of the TiB
4
monolayer as an anode material for Li/Na/K ion batteries and as an electrocatalyst for the nitrogen reduction reaction (NRR). Our investigation reveals that Li/Na/K ions could be steadily adsorbed on the TiB
4
monolayer with moderate adsorption energies, and tended to diffuse along two adjacent C-sites with lower energy barriers (0.231/0.094/0.067 eV for Li/Na/K ions) compared to the currently reported transition-metal boride monolayers. Furthermore, a N
2
molecule can be spontaneously captured by the TiB
4
monolayer with a negative Gibbs free energy (−0.925 eV and −0.326 eV for end-on and side-on adsorptions, respectively), hence provoking a conversion into NH
3
along the most efficient reaction pathway (
i.e.
, N
2
* → N
2
H* → HNNH* → H
2
NNH* → H
3
NNH* → NH* → NH
2
* → NH
3
*). In the hydrogenation process, the TiB
4
monolayer exhibits much higher catalytic activity for the NRR as compared with other electrocatalysts, which should be attributed to the spontaneous achievement (Δ
G
< 0) at all hydrogenation reaction steps except the potential-determining step. Moreover, the TiB
4
monolayer exhibits higher selectivity toward the NRR than the hydrogen evolution reaction. Our work advances the mechanistic understanding on the electrochemical properties of the TiB
4
monolayer as an anode material for metal-ion batteries and as a NRR electrocatalyst, and provides significant guidance for developing high-performance multifunctional 2D materials.
The electrochemical performances of a graphene-like TiB
4
monolayer as a high-efficiency anode material for Li/Na/K-ion batteries and a NRR electrocatalyst were investigated by using first-principles calculations. |
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Bibliography: | https://doi.org/10.1039/d2cp05163j Electronic supplementary information (ESI) available. See DOI |
ISSN: | 1463-9076 1463-9084 |
DOI: | 10.1039/d2cp05163j |