Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Li, Sinan; Zhao, JingMing; Wei, Dong Bin

doi:10.1007/s11664-020-08371-9

Cited by 10 publications

(5 citation statements)

References 42 publications

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“…In Eq (1), where E B-CNTNa E B-CNT represent the Na adsorption energies on CNT with and without boron doping. The isolated Na atom energy is represented by E Na .…”

Section: Resultsmentioning

confidence: 99%

“…However, the application of LIBs is suffering from several issues, such as cost, safety, low-temperature performance, and lifetime. Due to the abundant resource reserves and small electrochemical equivalent, SIBs have been regarded as potential candidates [1]. Nevertheless, the Na has larger radius, which suggests insertion and extraction of rapid ions have challenged SIBs development.…”

Section: Introductionmentioning

confidence: 99%

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Adsorption and diffusion of sodium on boron-doped carbon nanotube

Fan

Ni²,

Tang³

et al. 2023

J. Phys.: Conf. Ser.

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The first principles have been performed to investigated the performance of the boron-doped (B-doped) carbon nanotube for sodium-ion batteries. The Na adsorption energies at H1 and B1 sites are -2.821 eV and -2.523 eV, which have decreased by 0.985 and 0.846 eV as compared with pure CNT, respectively. The results indicate that B-doped CNT is beneficial for Na adsorption. The Na diffusing between two hollow sites across the TC1 and B1 sites shows low barriers of 0.309 eV. Additionally, the projected density of states (PDOS) shows that B-doped CNT exhibits metallicity and non-magnetic properties with Na adsorption, which is beneficial for electron transfer. The PDOS move towards higher energy levels, which is beneficial to enhance conductivity. These results suggest that B-doped CNT shows high performance as anode for sodium-ion batteries.

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“…In Eq (1), where E B-CNTNa E B-CNT represent the Na adsorption energies on CNT with and without boron doping. The isolated Na atom energy is represented by E Na .…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Adsorption and diffusion of sodium on boron-doped carbon nanotube

Fan

Ni²,

Tang³

et al. 2023

J. Phys.: Conf. Ser.

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“…Since this article primarily focuses on the utilization of BGP-x to simulate micropores with different pore sizes and ensure a consistent pore size, the edge carbon atoms of BGP-x were fixed. The previous work conducted by our research group 30,41 and other researchers 42,43 has demonstrated that nitrogen doping does not alter the shape of the upper layer of graphene, which retains its planar structure. However, phosphorus-doping can cause a change in the planar structure of the upper layer of graphene due to the larger bond length of the C−P bond (1.76 Å 44 ) compared to the C−C bond (1.43 Å 44 ).…”

Section: Computational Detailsmentioning

confidence: 86%

Why Can Phosphorus-Doped Nanopores Improve the Capacitance of Electrochemical Double-Layer Capacitors Using Alkaline Electrolytes? A First-Principles Study

Zhang,

Hao,

Tang

et al. 2023

ACS Appl. Nano Mater.

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To investigate how phosphorus-doped carbon micropores can significantly enhance the capacitance of electrochemical double-layer capacitors (EDLCs), we performed first-principles calculations on phosphorus-doped monolayer (MGP) and bilayer graphene (BGP-x, x = 4–8), simulating macropores or mesopores and micropores, respectively. In addition, we studied the stable structure, relative capacitance, and reaction characteristics of Na+, Li+, and their hydrated ion structures {[Na(H2O) n ]+, [Li(H2O) n ]+, n = 1–4} on MGP, as well as their insertion behavior in BGP-x. Surprisingly, we observed a desolvation phenomenon within the phosphorus-doped carbon micropores. The calculation results suggest that the adsorption of [Na(H2O)4]+ and [Li(H2O)4]+ on MGP is primarily attributed to the stronger OH–π interaction compared to the Na+–π and Li+–π interactions. On the other hand, the stability of the structure after embedding [Na(H2O) n ]+ and [Li(H2O) n ]+ in BGP-x can be explained by the opposite scenario. The equilibrium between these two interactions and the continuous reduction in interlayer spacing facilitate the desolvation of [Na(H2O) n ]+ and [Li(H2O) n ]+. A decrease in the number of water molecules bound to Na+ and Li+ ions leads to a maximum increase in relative capacitance of 2.7 and 3.0 times, respectively. This indicates that desolvation can significantly enhance the capacitance of EDLCs. The complete desolvation size for Na+ is less than 4 Å, while for Li+, it is 4.3 Å. Based on these calculations, when using phosphorus-doped carbon materials as electrode materials, selecting an electrolyte containing Li+ rather than Na+ would result in a higher capacitance. The calculation results reveal the mysterious mechanism behind the significant increase in capacitance caused by phosphorus-doped carbon micropores. In addition to this, they also provide us with a magical key to optimize the perfect combination of electrolyte composition and carbon material pore size/type.

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“…This approach has received significant attention. Zeolites [20][21][22], kaolinite [23][24][25], magnetite [25], graphene [26,27], coal-based materials [28] and resins [27,[29][30][31] are widely used for Na + and K + removal. Adsorbents produce a large amount of waste that needs to be disposed.…”

Section: Introductionmentioning

confidence: 99%

Recyclable Adsorbents for Potash Brine Desalination Based on Silicate Powder: Application, Regeneration and Utilization

Rakhym,

Baranchiyeva,

Kenessova

et al. 2023

Colloids and Interfaces

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Silicate mineral powders (SMP) from weathered granite soil from Kazakhstan are proposed for the desalination of potash brines containing sodium, potassium and chloride ions. Batch adsorption experiments using acid-treated silicate (AS) achieved a Na+/K+/Cl− recovery of ~13/28/6 mg/g. An isothermal study best fitted the Freundlich and Dubinin–Radushkevich models for Na+ and K+/Cl−. The kinetic data were best modeled by pseudo-second-order kinetics for Na+/K+ and pseudo-first-order for Cl−. Thermodynamic calculations showed spontaneity under natural conditions. For Na+/K+, physisorption is accompanied by ion exchange. To study the possibility of sorbent reuse, several cycles of K+/Na+ adsorption–desorption were carried out under optimal conditions. AS selectively adsorbed potassium ions, maintaining a high effectiveness during five cycles providing K-form silicate fertilizers. Leachates of spent AS contain high concentrations of K/Na/Ca/Mg and other microelements essential for plants. Thus, SMP resolve two issues: the desalination of brine and the provision of fertilizer.

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Sodium Adsorption and Intercalation in Bilayer Graphene Doped with B, N, Si and P: A First-Principles Study

Cited by 10 publications

References 42 publications

Adsorption and diffusion of sodium on boron-doped carbon nanotube

Adsorption and diffusion of sodium on boron-doped carbon nanotube

Why Can Phosphorus-Doped Nanopores Improve the Capacitance of Electrochemical Double-Layer Capacitors Using Alkaline Electrolytes? A First-Principles Study

Recyclable Adsorbents for Potash Brine Desalination Based on Silicate Powder: Application, Regeneration and Utilization

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