Potential anodic application of 2D h-AlC for Li and Na-ions batteries

Chodvadiya, Darshil; Jha, Ujjawal; piewak, Piotr; Kurzydłowski, Krzysztof J.; Jha, Prafulla K.

doi:10.1016/j.apsusc.2022.153424

Cited by 46 publications

(70 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hence, Loẅdin charge analysis is consistent with the qualitative charge transfer analysis from PDOS. Similar charge transfer trends are also observed in the Li atom-adsorbed SiS, 11 SiSe, 11 h-AlC, 12 AlN, 25 g-GeC, 26 GeP, 31 GeAs, 31 germanene, 22 and phosphorene. 46 Electron localization function (ELF) was performed to understand the bonding characteristics between the adsorbed Li atom and monolayers.…”

Section: Binding Strength Of a Single LIsupporting

confidence: 75%

“…For Li atom diffusion through both pathways H−Si−H and H−N−H, the activation energy barrier corresponds to 0.30 and 0.61 eV, respectively. Hence, the minimum diffusion energy barrier is 0.30 eV, which is lower, as compared to that of graphene (0.33 eV), 50 silicene (0.35 eV), 51 graphite (0.40 eV), 52 AlN (0.40 eV), 53 B 3 S (0.40 eV), 53 β 1s borophene (0.40 eV), 53 β 12 borophene (0.66 eV), 53 TiO 2 (0.65 eV), 16 phosphorene (0.76 eV), 23 h-AlC (0.78 eV), 12 MoN 2 (0.78 eV), 50 and N-graphdiyne (0.79 eV), 16 respectively.…”

Section: Diffusion Properties Of LImentioning

confidence: 99%

“…Similarly, for the α-SiP monolayer, the pathways between two neighboring Si sites (the most stable sites) through the H site and P site, respectively, are referred as Si−H−Si and Si− Here, Si−H−Si is the energetically favorable path for the α-SiP monolayer with a minimum Li diffusion barrier of 0.16 eV, which is lower than that of previously reported anodic materials such as MoS 2 (0.57 eV), 54 graphene (0.33 eV), 50 germanene (0.20 eV), 22 stanene (0.25 eV), 22 VS 2 (0.22 eV), 55 Si 2 BN (0.18 eV), 56 silicene (0.35 eV), 51 graphite (0.40 eV), 52 AlN (0.40 eV), 53 B 3 S (0.40 eV), 53 β 1s borophene (0.40 eV), 53 β 12 borophene (0.66 eV), 53 TiO 2 (0.65 eV), 16 phosphorene (0.76 eV), 23 h-AlC (0.78 eV), 12 MoN 2 (0.78 eV), 50 and N-graphdiyne (0.79 eV). 16 The diffusion energy barrier of 0.30 and 0.16 eV for α-SiX (X = N, P) monolayers, respectively, suggests the high diffusivity of Li atom over the α-SiX monolayers.…”

Section: Diffusion Properties Of LImentioning

confidence: 99%

“…The metallic behavior ensures good electronic conductivity and thus high rate capability of α-SiX (X = N, P) monolayers for being potential anode material in LIBs. 49 The specific storage capacity (C sp ) can be calculated by using the following relation 12,49…”

Section: Diffusion Properties Of LImentioning

confidence: 99%

See 3 more Smart Citations

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs.

show abstract

Section: Binding Strength Of a Single LIsupporting

confidence: 75%

Section: Diffusion Properties Of LImentioning

confidence: 99%

Section: Diffusion Properties Of LImentioning

confidence: 99%

Section: Diffusion Properties Of LImentioning

confidence: 99%

See 2 more Smart Citations

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

show abstract

“…7b and e. Among these five selenides, the migration energy barrier of Li + in YbSe (0.144 eV) is the lowest and much lower than that of some common lithium-coating materials such as LiF (0.28 eV), 44 Li 2 Se (0.46 eV), 45 graphene or h-BN based bi-layer materials (0.82–2.98 eV), and a few 2D materials including defective graphene (3.6 eV), 46 h-AlC (0.78 eV), 47 and ScS 2 (0.34 eV). 48 The fast-interfacial migration of Li ions in these selenides combined with advanced nanoparticle coating techniques can regulate the rapid migration of Li + between the grains, resulting in uniform Li ion deposition.…”

Section: Resultsmentioning

confidence: 91%

A paradigm for systematic screening and evaluation of artificial solid-electrolyte interfaces for lithium metal anodes: a computational study of binary selenides

Xiao

Wang

et al. 2022

J. Mater. Chem. A

View full text Add to dashboard Cite

show abstract

Rational design of h‐AlC monolayer as anode material for Mg‐ion battery: A DFT study

2022

Self Cite

View full text Add to dashboard Cite

In the present work, we have analyzed the suitability of two‐dimensional (2D) h‐AlC as a high‐capacity anode material for Mg‐ion batteries (MIBs) by employing first principles‐based density functional theory (DFT). The structural parameters, electronic band structure, partial density of states (PDOS), theoretical storage capacity (TSC), diffusion energy barrier (DEB), open‐circuit voltage (OCV), and room temperature stability (from ab initio molecular dynamic (AIMD) simulations) are calculated and discussed. The band structure of h‐AlC monolayer remains metallic for all considered adsorption concentrations of Mg‐atoms which indicates its good electrical conductivity. A significant quantity of charge is transferred from Mg atom to h‐AlC during adsorption of the Mg atom due to its lower electronegativity compared with the Al and C atoms. The calculated TSC is 1221.75 mAh g−1 which is higher than many anode materials. For MIBs, calculated DEB and OCV are 1.21 and 0.73 V, respectively. However, transition from planar structure to buckled structure takes place during the adsorption of more than 9 Mg‐atoms over h‐AlC. The lattice change is negligible during adsorption of Mg atoms. The AIMD calculations revels that the 9 and 18 Mg atoms adsorbed h‐AlC is stable at T = 300 K. The aforementioned findings suggest that h‐AlC can be anode material for MIBs.

show abstract

Potential anodic application of 2D h-AlC for Li and Na-ions batteries

Cited by 46 publications

References 59 publications

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

A paradigm for systematic screening and evaluation of artificial solid-electrolyte interfaces for lithium metal anodes: a computational study of binary selenides

Rational design of h‐AlC monolayer as anode material for Mg‐ion battery: A DFT study

Contact Info

Product

Resources

About