Phosphorene as a promising anode material for (Li/Na/Mg)-ion batteries: A first-principle study

Sibari, Anass; Marjaoui, Adil; Lakhal, M.; Kerrami, Zineb; Kara, Abdelkader; Benaı̈ssa, M.; Ennaoui, A.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O.

doi:10.1016/j.solmat.2017.06.034

Cited by 119 publications

(57 citation statements)

References 43 publications

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“…The phononic thermal conductivity was also predicted using the classical non-equilibrium molecular dynamics simulations. It is worthy to note that 2D materials and heterostructures owing to their good stability, desirable adsorption energy, remarkable ionic conductivity and high storage capacity have recently attracted remarkable attention for the application as active materials in rechargeable metal ion batteries [37][38][39][40][41][42][43][44][45] . We therefore also employed the DFT calculations to investigate the possible application of B-graphdiyne as an anode material for Li, Na, Mg and Ca ions storage.…”

Section: Introductionmentioning

confidence: 99%

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

et al. 2018

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Most recently, boron-graphdiyne, a π-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated by this exciting experimental advance, we conducted density functional theory (DFT) and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer Bgraphdiyne. We particularly analyzed the application of this novel 2D material as an anode for Li, Na, Mg and Ca ions storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to its porous structure and flexibility can yield superstretchability. The single-layer B-graphdiyne was found to exhibit semiconducting electronic character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It was confirmed that the mechanical straining can be employed to further tune the optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular dynamics results reveal that B-graphdiyne can withstand at high temperatures, like 2500 K. The thermal conductivity of suspended single-layer Bgraphdiyne was predicted to be very low, ~2.5 W/mK at the room temperature. Our first-principles results reveal the outstanding prospect of B-graphdiyne as an anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and 3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive insight provided by this investigation highlights the outstanding physics of B-graphdiyne

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Section: Introductionmentioning

confidence: 99%

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

et al. 2018

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“…One of the most studied and experimentally fabricatedm onolayer structure of bulk phosphorus is black phosphorene (black P), which is found to be as uitable choice towards the metal-ion battery anodes. [34][35][36][37][38] In black phosphorene, each phosphorus atom is covalently bondedw ith three adjacent phosphorus atoms to form ap uckered honeycombs tructure which enables it to accommodate larger number of intercalating species to furnish high storage capacitya long with delivering highc arrier mobili- ty % 1000 cm 2 /Vs and directional anisotropy between the zigzag anda rmchair directions. [39][40][41][42] The in-plane anisotropy in black phosphorene significantly decreases the energy barrier of ion diffusion in batteriesc ompared to graphene system, suggesting an improved rate performance when used as an electrode.…”

Section: Introductionmentioning

confidence: 99%

Identification of Non‐Carbonaceous Cathodes in Al Batteries: Potential Applicability of Black and Blue Phosphorene Monolayers

Bhauriyal

Pathak

2019

Chemistry An Asian Journal

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In the present era of growing energyd emands, low-dimensional materials are emerging as the suitable choices for energy storaged ue to their excellent ion transport properties, improved reversible capacity,f ine rate performance and good cycling stability.I nt his context, we have investigatedt he applicability of black and blue phosphorene monolayers as potential cathodes for Al batteries. Both black and blue phosphorene monolayers show similar electrochemical behavior as that of experimentally reportedg raphite with ac harge transfer from the surfacei no rder to bind the tetrahedral geometry of AlCl 4 during the charging process. The adsorption of AlCl 4 drives semiconductor-to-metal-lic transformation of black/blue phosphorene, which ensures constant conductivity in Al batteries. Following the systematic adsorption of AlCl 4 ,t he voltage for black and blue phosphorenei sc alculated to be % 1.50 Vand % 1.80 Vw ith storage capacities of 144 mAh g À1 and 108 mAh g À1 ,r espectively. Besides, low diffusion barriers of 0.11eVand 0.14 eV are predicted for AlCl 4 on the respective systemso fb lack and blue phosphorene monolayers. Our work suggests that both black and blue phosphorene monolayers can be potential cathodesf or Al batteries with delivery of high storage capacity and high voltage, respectively.Supporting information and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

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“…Furthermore, we proved that the oxidation process is accompanied by an increased electrical resistance, but once the endothermic phase transition is accomplished, the resistance drops as an indicator of the interstitial oxygen formation. This finding creates an opportunity to experimentally verify some recently published computational works regarding the semiconductor-to-metal transitions in few-layers black phosphorus with dangling substituents (Li/Na/Mg) 74 . Chemistry for the teachings and friendships that kept me motivated and allowed me to grow as a person and as a researcher.…”

Section: − What Is the Primary Outcome Of Oxidation Of Few-layers Blasupporting

confidence: 66%

“…They highlighted that control over the position of the bands and the type of metal at the contact allows engineering the charge transfer processes in transducer applications. This is relevant in a broad set of applications like catalysis, chemical sensing, light harvesting or batteries as discussed in several recent studies[71][72][73][74] .…”

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confidence: 99%

Experimental studies on the exfoliation and oxidation behavior of few-layers black phosphorus

Gómez¹,

Fernando²

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Phosphorene as a promising anode material for (Li/Na/Mg)-ion batteries: A first-principle study

Cited by 119 publications

References 43 publications

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Identification of Non‐Carbonaceous Cathodes in Al Batteries: Potential Applicability of Black and Blue Phosphorene Monolayers

Experimental studies on the exfoliation and oxidation behavior of few-layers black phosphorus

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