Query: Battery anode material DFT

Candidate papers:

abstract: Abstract Porous carbon derived from Zeolitic Imidazolate Frameworks (ZIFs) has shown large surface area and high micropore volume making a promising electrode material for energy storage devices. In this research, pristine 3D C39H9 Buckybowl like porous carbon (PC) nitrogen doped PC (NPC) and both CoN4 and ZnN4 embedded PC (TMN4 PC) frameworks were designed by density function theory (DFT) were used as the anode in a sodium ion battery (NIB) The calculations showed that the atomic and ionic sodium adsorption in the various frameworks maintained the semiconductor character. Also, bare PC, NPC, and TMN4 PC exhibited negative adsorption energy values for the Na/Na+ Both Na+ and Na were preferably adsorbed on oxygenated NPC (o NPC) and CoN4 NPC rather than the other surfaces where Na+ interacted better than Na. The cell voltage of the studied structures in the NIBs decreased in the following order: CoN4 NPC (0.81 V) pyridinic NPC (0.76 V) edge graphitic NPC (0.75 V) basal plane graphitic NPC (0.66 V) basal plane pyrrolic NPC (0.60 V) edge pyrrolic NPC (0.57 V) bare PC (0.52 V) ZnN4 NPC (0.50 V) o NPC (0.36 V) The low Na ion diffusion barriers on the surface of CoN4 NPC (0.10 eV) indicated a high potential for fast charge discharge processes.
author_names: Morteza Moradi

Mahya Nangir

Abouzar Massoudi
title: Dispersion corrected DFT design of nitrogen doped or TMN4 embedded buckybowl like porous carbon derived from zeolitic imidazolate frameworks as anode material of sodium ion battery
year: 2021

abstract: Graphene is an anode material that is expected to be a good alternative for graphite to increase the capacity and rate capability of lithium ion batteries. Graphene synthesis is always accompanied by defects in the structure. The most common defect in graphene is the divacancy (DV) defect. In this study, the effect of this defect on the adsorption of lithium was studied by density functional theory method, and also the doping effect of silicon and germanium atoms on the defective graphene structure was investigated. The bandgap energy of DV defected graphene, which has an inverse relationship with electrical conductivity, is steady with the addition of germanium, but decreases with the addition of silicon. In all cases, along with lithium adsorption, the bandgap energy is increased, so that the germanium doped compound has the highest bandgap and the structure with no doped atom has the least bandgap. However, the difference in the minimum and maximum bandgap in structures is very low. The results show that the addition of silicon and germanium leads to stronger adsorption of lithium which means it is possible to raise the charge discharge capacity of graphene through doping with elements while the material still has a high charge/discharge capability.
author_names: Mohammad Mohsen Loghavi

Hossein Mohammadi-Manesh

Rahim Eqra

A Ghasemi

Mohsen Babaiee
title: DFT Study of Adsorption of Lithium on Si, Ge doped Divacancy Defected Graphene as Anode Material of Li ion Battery
year: 2018

abstract: Abstract In the present work, nickel hydroxide modified delaminated Ti3C2 sheets (Ni(OH)2/d Ti3C2) were synthetized by the hydrothermal method in order to overcome the capacity degradation caused by the terminal functional groups of Ti3C2 MXenes. Due to synergetic effects, the obtained Ni(OH)2/d Ti3C2 displayed a capacity of 732.6 mA h g 1 at 0.1 A g 1, ~6.0 times higher than that of d Ti3C2 ~121.3 mA h g 1) and ~6.2 times higher than that of Ni(OH)2 ~117.6 mA h g 1) Moreover, a higher reversible capacity of 372.0 mA h g 1 after 1000 cycles without apparent capacity decay at 1 A g 1 was obtained. This enhanced performance can be caused by the higher lithium ion diffusion coefficient in Ni(OH)2/d Ti3C2 (2.5 x 10 14 cm2 s 1) ~284.1 times higher than that of Ni(OH)2 (8.8 x 10 17 cm2 s 1) and ~7.1 times higher than that of d Ti3C2 (3.5 x 10 15 cm2 s 1) DFT calculations further confirmed that the Ni(OH)2/d Ti3C2 can be a good candidate for the anode materials of lithium ion batteries.
author_names: Chenyang Li

Zhe Xue

Jiaqian Qin

Montree Sawangphruk

Pengfei Yu

Xinyu Zhang

Riping Liu
title: Synthesis of nickel hydroxide/delaminated Ti3C2 MXene nanosheets as promising anode material for high performance lithium ion battery
year: 2020

abstract: Graphene is commonly used to improve the electrochemical performance of electrode materials in rechargeable batteries by forming graphene based heterostructures. Two dimensional graphitic carbon nitride (C3N4) is an analogue of graphene and it is often used to form a 1D/2D and 2D/2D C3N4/graphene heterostructure. However, a theoretical understanding of the heterointerface in these heterostructures and how this affects their electrochemical performance is lacking. In this work we study the heterointerface of a 1D/2D and 2D/2D C3N4/graphene heterostructure and how the different dimensions influence the lithium ion battery performance of the heterostructure. Our Density Functional Theory (DFT) study showed that the common problem of C N bond breakage experienced in 2D/2D C3N4/graphene heterostructure does not occur in the 1D/2D heterostructure. Furthermore, the 1D 2D heterostructure showed superior conductivity in comparison to that of the 2D 2D heterostructure of C3N4/graphene. The 1D/2D C3N4/graphene heterostructure also recorded a high theoretical capacity and rapid charge transfer. These results suggest that the properties of a heterostructure are influenced by the dimension of materials at the interface. These discoveries on the relationship between material dimension in heterostructure electrodes and their electrochemical performance will motivate the design of advanced electrode materials for rechargeable batteries.
author_names: David Adekoya

Shanqing Zhang

Marlies Hankel
title: 1D 2D C3N4/Graphene Composite as a Preferred Anode Material for Lithium Ion Batteries Importance of Heterostructure Design via DFT Computation.
venue: ACS applied materials interfaces
year: 2020

abstract: Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations have been employed to investigate the possibility of 2D boron sheets (BSs) as an anode material in lithium ion batteries (LIBs) Among a, a1 and e4/28 metallic BSs, planarity is retained for the a1 and e4/28 polymorphs after the formation of the layered structure. The optimum anodic nature of the a1 and a1 AA polymorphs has been suggested based on their electronic, structural and Li adsorption/desorption studies. The highly symmetric 'H' site is energetically favored for Li adsorption at both 0 and 298 K. Li migration occurs from one 'H' site to another via the top of a boron atom, with a 0.66 and 0.39 eV energy barrier at 0 and 298 K respectively. An increase in the lithium concentration, up to a 50% coverage of 'H' sites, decreases the diffusion barrier gradually and reaches the saturation point at 0.59 eV (at 0 K) The lithium saturation requires eight lithium atoms per 1.63 nm2 surface area of the a1 sheet, when all 'H' sites become occupied. This confers the theoretical estimate of the capacity as 383 mA h g 1, which is higher than that of the conventional graphitic electrode. Finally, the structural stability at the lithium saturation point is confirmed by increasing the number of layers up to four. All of these characteristics suggest the appropriateness of a1 AA as an anode material for LIBs.
author_names: Swastika Banerjee

Ganga Periyasamy

Swapan K Pati
title: Possible application of 2D boron sheets as anode material in lithium ion battery: A DFT and AIMD study
year: 2014

abstract: Abstract The longevity and the potential of Na ion batteries lead to the alternative for Li ion batteries for the power source. The motivation behind the current work is to find a desirable anode principal component for Na ion accumulator/batteries. The favorable electronic properties of the pristine and hydrogen passivated Sb nanosheet enable them to be employed as a desirable electrode for Na ion accumulators. A thorough exploration on the energetics of the pristine and hydrogenated Sb nanosheet upon interaction of Na/Na+ is performed. The density functional theory (DFT) is employed in order to scrutinize the band gap energy, transfer of charge, adsorption energy and density of states (DOS) spectrum of pristine and hydrogenated Sb nanosheets. The liability of Na ions to get potently influenced on the bare and hydrogen passivated Sb nanosheets indicate the suitability of the material to be utilized as a negative electrode component for Na ion accumulators.
author_names: R Bhuvaneswari

V Nagarajan

Ramanathan Chandiramouli
title: Investigation on bare and hydrogenated Sb nanosheets as an electrode material for Na ion battery A DFT study
venue: Physica B: Condensed Matter
year: 2019

abstract: Abstract Tremendous poly(ethylene terephthalate) (PET) plastics has been abandoned into the environment as rubbish, which is inert and accumulated in the ecosystem across the globe. In the present work, PET plastics are changed into PET particles through a sample low temperature solvothermal treatment, which is applied as anode material of lithium ion battery. The redox peaks in the positive and negative scanning of CV (Cyclic Voltammetry) are 0.9 and 1.1 V, respectively, and the reversible capacity is about 200 mAh/g at current density of 100 mA/g. The DFT (Density Functional Theory) calculation results shows that the inserted lithium ion is coordinated with two oxygen ions, which are on the two neighboring chains, respectively, and per formula of PET (C 10 H 8 O 4 could store two lithium ions, i.e. the theoretical capacity is 279 mAh/g. The calculated redox potential is also consistent with the experimental results. The ex situ XRD (X ray Diffraction) FTIR (Fourier transform infrared) and XPS (X ray photoelectron spectroscopy) measurement results in the charge/discharge are consistent with DFT calculation results, and confirm that demonstrate that the polymer's lithiation/delithiation process is revisable. The present work provides a novel way to utilize the PET plastics waste. Significance Innumerable PET plastics have been abandoned, which is resistance to natural degradation. Here the PET plastics were transformed into PET particles after a solvothermal treatment, of which the size was in the range from several microns to tens of microns. The PET particles were tested as the anode material of Lithium ion battery, and its reversible capacity is about 200 mAh/g at 100 mA/g. The energy storage mechanism is attributed to redox reaction between the inserted lithium ions and the ester groups on PET chain, which is confirmed through the DFT calculation and XRD, FTIR and XPS measurement results. This is the first report for PET plastics used as electrode materials, and it provides a new way to utilize the PET refuse.
author_names: Peng Peng Sun

Huili Lu

Wanwan Zhang

Hui-Hui Wu

Shaorui Sun

Xinyan Liu
title: Poly(ethylene terephthalate) Rubbish could be low cost anode material of lithium ion battery
year: 2018

abstract: The research and development of potassium ion battery (KIB) is still currently at infancy stage due to the lack of materials that facilitate rapid K+ transport and subsequently deliver high energy capacity and power density. Our Density Functional Theory (DFT) calculations suggest that the high potassium adsorption energy (3.01 eV) on 1D C3N4, a lower potassium diffusion barrier and the superior electronic conductivity of graphene will be beneficial for the intercalation of K+ In this work, a 1D/2D C3N4/reduced graphene oxide (rGO) composite was designed and synthesized as an anode material to address these needs via a hydrothermal/freeze drying method. As a host for K+ ions, the as prepared composite delivered a remarkable specific capacity of 464.9 mAh/g after 200 cycles at 1 A/g and 228.6 mAh/g after 1000 cycles at 10 A/g, which is one of the best reported so far. The exceptional performance of this composite can be attributed to the large surface area for additional active sites, shorter K+ diffusion distance, structural stability and the synergistic interaction between 1D C3N4 and 2D rGO. This work broadens the design and application of composites and fosters the advancement in potassium ion battery research.
author_names: David Adekoya

Mengting Li

Marlies Hankel

Chao Lai

Muhammad-Sadeeq Balogun

Yexiang Tong

Shanqing Zhang
title: Design of a 1D/2D C3N4/rGO composite as an anode material for stable and effective potassium storage
year: 2020

abstract: We performed density functional theory (DFT) calculations for a bi layered heterostructure combining a graphene layer with a MoS 2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals (vdW) interaction, which is crucial for forming stable bonding between the layers. Our DFT calculation correctly reproduces the linear dispersion, or Dirac cone, feature at the Fermi energy for the isolated graphene monolayer and the band gap for the MoS 2 monolayer. For the combined graphene/MoS 2 bi layer, we observe interesting electronic structure and density of states (DOS) characteristics near the Fermi energy, showing both the gap like features of the MoS2 layer and in gap states with linear dispersion contributed mostly by the graphene layer. To whom correspondence should be addressed +Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 +Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185 PCenter for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 SSTheoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 Our calculated total density of states (DOS) in this vdW heterostructure reveals that the graphene layer significantly contributes to pinning the Fermi energy at the center of the band gap of MoS 2. We also find that intercalating Li ions in between the layers of the graphene/MoS 2 heterostructure enhances the binding energy through orbital hybridizations between cations (Li adatoms) and anions (graphene and MoS 2 monolayers) Moreover, we calculate the dielectric function of the Li intercalated graphene/MoS 2 heterostructure, the imaginary component of which can be directly compared with experimental measurements of optical conductivity in order to validate our theoretical prediction. We observe sharp features in the imaginary component of the dielectric function, which shows the presence of a Drude peak in the optical conductivity, and therefore metallicity in the lithiated graphene/MoS 2 heterostructure.
author_names: Towfiq Ahmed

Normand Arthur Modine

Jian-Xin Zhu
title: F eb 2 01 5 Graphene MoS 2 van der Waals Bilayer as the Anode Material for Next Generation Li ion Battery A First Principles Investigation
year: 2018

abstract: Abstract Herein, by means of first principle calculations based on density functional theory (DFT) the electrochemical properties of monolayer VS2 (M VS2) double layer VS2 (D VS2) and bulk VS2 (B VS2) as electrode materials for Mg ion batteries (MIBs) were comprehensively explored. The computation results reveal that Mg atom can strongly bind with the three different forms of VS2. All of the Mg adsorbed VS2 systems demonstrate metallic characteristics, which indicates a good electronic conductivity. In addition, crystal orbital hamiltonian population shows that the stability of V S bond is weakened after adsorption of Mg atom. The low diffusion barriers of Mg give rise to the high rate performance of VS2 in MIBs. More interestingly, the three types of VS2 display same storage ability for Mg cations, which can adsorb 0.5 Mg atoms for VS2, producing maximum theoretical capacity 233 mA h g 1 for MIBs. The average working voltages results suggest that M VS2 can be employed as anode materials, while D VS2, B VS2 can be used as cathode materials for MIBs.
author_names: Jingdong Yang

Jinxing Wang

Dewen Hou

Jingfeng Wang
title: The potential application of VS2 as an electrode material for Mg ion battery: A DFT study
venue: Applied Surface Science
year: 2021