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- Al-Jayyousi, Hiba, et al.
(författare)
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Exploring the Superior Anchoring Performance of the Two-Dimensional Nanosheets B2C4P2 and B3C2P3 for Lithium-Sulfur Batteries
- 2022
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Ingår i: ACS Omega. - : American Chemical Society. - 2470-1343. ; 7:43, s. 38543-38549
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Tidskriftsartikel (refereegranskat)abstract
- Potential anchoring materials in lithium–sulfur batteries help overcome the shuttle effect and achieve long-term cycling stability and high-rate efficiency. The present study investigates the two-dimensional nanosheets B2C4P2 and B3C2P3 by employing density functional theory calculations for their promise as anchoring materials. The nanosheets B2C4P2 and B3C2P3 bind polysulfides with adsorption energies in the range from −2.22 to −0.75 and −2.43 to −0.74 eV, respectively. A significant charge transfer occurs from the polysulfides, varying from −0.74 to −0.02e and −0.55 to −0.02e for B2C4P2 and B3C2P3, respectively. Upon anchoring the polysulfides, the band gap of B3C2P3 reduces, leading to enhanced electrical conductivity of the sulfur cathode. Finally, the calculated barrier energies of B2C4P2 and B3C2P3 for Li2S indicate fast diffusion of Li when recharged. These enthralling characteristics propose that the nanosheets B2C4P2 and B3C2P3 could reduce the shuttle effect in Li–S batteries and significantly improve their cycle performance, suggesting their promise as anchoring materials.
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| 2. |
- Sahoo, Mihir Ranjan, et al.
(författare)
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Activation of metal-free porous basal plane of biphenylene through defects engineering for hydrogen evolution reaction
- 2023
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Ingår i: International journal of hydrogen energy. - : Elsevier BV. - 0360-3199 .- 1879-3487. ; 48:28, s. 10545-10554
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Tidskriftsartikel (refereegranskat)abstract
- The biggest challenge in the commercial application of electrochemical reduction of water through the hydrogen evolution reaction (HER) is hampered due to the scarcity of inex-pensive and efficient catalysts. Herein, we propose a metal-free biphenylene nanosheet, a recently proposed two-dimensional (2D) carbon allotrope, as an excellent HER electro-catalyst. The dynamical and thermal stability of biphenylene nanosheet is validated through phonon dispersion and abinitio molecular dynamics (AIMD) calculations, respec-tively. At a low H coverage (1/54), the biphenylene nanosheet shows excellent catalytic activity with the Gibbs free energy (DGH*) of 0.082 eV. The Bdoping and C-vacancy in biphenylene further improve DGH* to-0.016 eV and 0.005 eV, respectively. The interactions between the H atom and the nanosheet are explained through the relative position of the p-band center. Our study opens new possibilities to use non-metallic porous materials as highly efficient electrocatalysts for HER.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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