Two-Dimensional Pentagraphyne as a High-Performance Anode Material for Li/Na-Ion Rechargeable Batteries

Abstract

Recently, we have predicted a two-dimensional (2D) material named pentagraphyne (PG-yne); due to its intriguing properties, it is proposed for a wide range of applications. In this work, we have explored the potentiality of PG-yne as an anode material for Li/Na ion batteries using the density functional theory. Its differential adsorption energy suggests that maximal eight Li/Na ions can be accommodated over the PG-yne surface. We have obtained a high theoretical capacitance of 680 mAh g–1 for Li/Na ions adsorbed on PG-yne. The reported theoretical capacitance of PG-yne as an anode material in lithium-ion batteries (LIBs) is moderately higher than that of previously reported 2D anode materials, whereas PG-yne for NIB application has a significantly higher capacitance than that of several previously studied anode materials. Moreover, the low open-circuit voltage along with low diffusion barriers (≤0.50 eV) and much higher electronic conductivity after the adsorption of Li/Na ions again suggest its applicability as an anode material. Further, the molecular transition rate study also confirms the faster diffusivity of Li/Na ions over the PG-yne surface. The high storage capacity and faster diffusion of Li/Na ions adsorbed on PG-yne are mainly due to the lightweight and unique atomic structure of PG-yne.

Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization

“…Very recently, monolayer pentagraphyne (PG-yne) was investigated to store Li/Na atoms, and a theoretical capacitance of 680 mA h/g was predicted. 46 As a comparison, we proposed that the stacking 2D anode with similar capacitance could be competitive.…”

“…Although the open-circuit voltage rapidly decreases, it is always >0 V in the whole range of Li concentration, indicating that this anode material can sustain a theoretical capacity of LiC 3 (∼674 mA h/g). Very recently, monolayer pentagraphyne (PG-yne) was investigated to store Li/Na atoms, and a theoretical capacitance of 680 mA h/g was predicted . As a comparison, we proposed that the stacking 2D anode with similar capacitance could be competitive.…”

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

“…The rigorous growth of industrialization and population on the earth leads to the extensive use of fossil fuels which causes environmental catastrophes and the depletion of nonrenewable energy resources. − Therefore, a sustainable and renewable alternative energy source is highly demanded. Thus, many efforts are being devoted to develop devices for electrochemical energy storage and conversion. − Among them, lithium-ion batteries (LIBs) owing to their high energy density, long cycling life, and superior rate capability are widely predominant as efficient portable power sources for numerous electronic devices such as laptops, electric cars, and many others. − …”

“…To enhance the performance of the LIBs, one of the most efficient approaches is to reduce the dimensionality of the anodic materials. Over the past few years, two-dimensional (2D) materials emerge as the potential candidates for an anode material in the LIBs due to their unique morphology (which enables high electrochemical activity), high surface-to-volume ratio (which facilitates higher adsorption), the exceptionally good electronic and thermal properties, efficient transport of ions between layers, and faster surface oxidation–reduction reactions. ,,, In this regard, graphene, a 2D analogue of graphite, is thoroughly explored theoretically and experimentally after its synthesis, owing to its high surface area and good electrical conductivity. However, a very low storage capacity of pristine graphene limits its application as an anode in LIBs. − 2D materials from group IV such as silicene are also reported as anode material in LIBs with relatively high storage capacities up to 954 mA h g –1 .…”

Theoretical Prediction of Janus TQ-Graphene as a Metallic Two-Dimensional Carbon Allotrope with Negative Poisson’s Ratios for High Capacity Sodium-Ion Batteries

“…Its two-dimensional (2D) counterpart graphene is inert toward Na-ion storage because of the giant delocalized π electron system . Therefore, substantial efforts have been made to enhance the chemical reactivity of graphene by breaking the hexagonal symmetry. − For example, honeycomb-kagome FSL-graphene, nonbenzenoid biphenylene monolayer, and pentagraphyne are predicted to have high theoretical Na storage capacity (680–3347.1 mA h g –1 ).…”