A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability

Zhou, Wenyang; Xie, Huanhuan; Wang, Shuo; Wang, Qian; Jena, Puru

doi:10.1016/j.carbon.2020.06.070

Title: A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability

Abstract

Motivated by the synthesis of three-dimensional (3D) honeycomb carbon structures and the subsequent theoretical prediction of an energetically more favorable hexagonal carbon phase composed of 28 carbon atoms in the unit cell (hC28) with ordered pores, excellent mechanical properties, and metallic feature, we explore its potential for a Na-ion battery (NIB) anode material. Using density functional theory based calculations, we find that hC28 is a promising candidate whose specific capacity of 717 mAh/g is almost three times larger than that of hard carbon (~250 mAh/g). In addition, migration barrier of Na ions along the honeycomb channel is only 0.08 eV and the volume change during the charging/discharging process is merely 2.30%, which are much less than those of other carbon-based NIB anode materials. The average voltage is also low (0.36 eV) which can provide high operating voltage when connected to the cathode. Finally, these encouraging results would pave the way towards the development of hC28 as NIB anode with high capacity, excellent rate performance, low open-circuit voltage, and long-term cycle life.

Authors:

Zhou, Wenyang ^[1]; Xie, Huanhuan ^[2]; Wang, Shuo ^[2]; Wang, Qian ^[2]; Jena, Puru ^[3]

Peking Univ., Beijing (China); Virginia Commonwealth Univ., Richmond, VA (United States)
Peking Univ., Beijing (China)
Virginia Commonwealth Univ., Richmond, VA (United States)

Publication Date:: Wed Aug 12 00:00:00 EDT 2020

Research Org.:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Ministry of Science and Technology of China; USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1850115

Alternate Identifier(s):: OSTI ID: 1712811

Grant/Contract Number:: FG02-96ER45579; NSFC-11974028; NSFC-21773004; 2016YFE0127300; 2017YFA0205003

Resource Type:: Accepted Manuscript

Journal Name:: Carbon

Additional Journal Information:: Journal Volume: 168; Journal Issue: C; Journal ID: ISSN 0008-6223

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Chemistry; Materials Science

Citation Formats


                    Zhou, Wenyang, Xie, Huanhuan, Wang, Shuo, Wang, Qian, and Jena, Puru. A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability.  United States: N. p., 2020. 
Web.  doi:10.1016/j.carbon.2020.06.070.

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                    Zhou, Wenyang, Xie, Huanhuan, Wang, Shuo, Wang, Qian, & Jena, Puru. A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability.  United States.  https://doi.org/10.1016/j.carbon.2020.06.070

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                    Zhou, Wenyang, Xie, Huanhuan, Wang, Shuo, Wang, Qian, and Jena, Puru. Wed .  
"A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability".  United States.  https://doi.org/10.1016/j.carbon.2020.06.070.  https://www.osti.gov/servlets/purl/1850115.

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@article{osti_1850115,

  title        = {A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability},

  author       = {Zhou, Wenyang and Xie, Huanhuan and Wang, Shuo and Wang, Qian and Jena, Puru},

  abstractNote = {Motivated by the synthesis of three-dimensional (3D) honeycomb carbon structures and the subsequent theoretical prediction of an energetically more favorable hexagonal carbon phase composed of 28 carbon atoms in the unit cell (hC28) with ordered pores, excellent mechanical properties, and metallic feature, we explore its potential for a Na-ion battery (NIB) anode material. Using density functional theory based calculations, we find that hC28 is a promising candidate whose specific capacity of 717 mAh/g is almost three times larger than that of hard carbon (~250 mAh/g). In addition, migration barrier of Na ions along the honeycomb channel is only 0.08 eV and the volume change during the charging/discharging process is merely 2.30%, which are much less than those of other carbon-based NIB anode materials. The average voltage is also low (0.36 eV) which can provide high operating voltage when connected to the cathode. Finally, these encouraging results would pave the way towards the development of hC28 as NIB anode with high capacity, excellent rate performance, low open-circuit voltage, and long-term cycle life.},

  doi          = {10.1016/j.carbon.2020.06.070},

  journal      = {Carbon},

  number       = C,

  volume       = 168,

  place        = {United States},

  year         = {Wed Aug 12 00:00:00 EDT 2020},

  month        = {Wed Aug 12 00:00:00 EDT 2020}

}

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Title: A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability

Abstract

Citation Formats

First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries journal, July 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Amorphous TiO 2 Nanotube Anode for Rechargeable Sodium Ion Batteries journal, September 2011

Carbon Anode Materials for Advanced Sodium-Ion Batteries journal, March 2017

Tetragonal C 24 : a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries journal, January 2019

All-carbon-based porous topological semimetal for Li-ion battery anode material journal, January 2017

Tailoring sodium intercalation in graphite for high energy and power sodium ion batteries journal, June 2019

Electrochemical Na Insertion and Solid Electrolyte Interphase for Hard-Carbon Electrodes and Application to Na-Ion Batteries journal, August 2011

Silicene for Na-ion battery applications journal, August 2016

Projector augmented-wave method journal, December 1994

Ab initio characterization of layered MoS2 as anode for sodium-ion batteries journal, December 2014

An Advanced MoS 2 /Carbon Anode for High-Performance Sodium-Ion Batteries journal, September 2014

Phonons and related crystal properties from density-functional perturbation theory journal, July 2001

Low-surface-area nitrogen doped carbon nanomaterials for advanced sodium ion batteries journal, January 2018

Alloy-Based Anode Materials toward Advanced Sodium-Ion Batteries journal, June 2017

Metallic VS 2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries journal, November 2013

Edge Effects on the Characteristics of Li Diffusion in Graphene journal, August 2010

Nitrogen-rich hierarchically porous carbon as a high-rate anode material with ultra-stable cyclability and high capacity for capacitive sodium-ion batteries journal, February 2019

Advances and Challenges in Metal Sulfides/Selenides for Next-Generation Rechargeable Sodium-Ion Batteries journal, June 2017

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Three-Dimensional Carbon-Honeycomb as Nanoporous Lithium and Sodium Deposition Scaffold journal, August 2018

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Three-dimensional honeycomb carbon: Junction line distortion and novel emergent fermions journal, January 2019

High Capacity Anode Materials for Rechargeable Sodium-Ion Batteries journal, January 2000

Lithium-ion batteries. A look into the future journal, January 2011

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TiC 3 Monolayer with High Specific Capacity for Sodium-Ion Batteries journal, April 2018

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Nitrogen doped porous carbon fibres as anode materials for sodium ion batteries with excellent rate performance journal, January 2014

Integrated Carbon/Red Phosphorus/Graphene Aerogel 3D Architecture via Advanced Vapor-Redistribution for High-Energy Sodium-Ion Batteries journal, August 2016

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Highly durable organic electrode for sodium-ion batteries via a stabilized α-C radical intermediate journal, November 2016

Direct atomic-scale confirmation of three-phase storage mechanism in Li4Ti5O12 anodes for room-temperature sodium-ion batteries journal, May 2013

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Graphitic Carbon Materials for Advanced Sodium‐Ion Batteries journal, September 2018

High capacity Sb2O4 thin film electrodes for rechargeable sodium battery journal, December 2011

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First-Principles Study of Sodium Intercalation in Crystalline Na x Si24 (0 ≤ x ≤ 4) as Anode Material for Na-ion Batteries
journal, July 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

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journal, September 2011

Carbon Anode Materials for Advanced Sodium-Ion Batteries
journal, March 2017

Tetragonal C ₂₄ : a topological nodal-surface semimetal with potential as an anode material for sodium ion batteries
journal, January 2019

All-carbon-based porous topological semimetal for Li-ion battery anode material
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journal, June 2019

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journal, August 2011

Silicene for Na-ion battery applications
journal, August 2016

Projector augmented-wave method
journal, December 1994

Ab initio characterization of layered MoS2 as anode for sodium-ion batteries
journal, December 2014

An Advanced MoS ₂ /Carbon Anode for High-Performance Sodium-Ion Batteries
journal, September 2014

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Low-surface-area nitrogen doped carbon nanomaterials for advanced sodium ion batteries
journal, January 2018

Alloy-Based Anode Materials toward Advanced Sodium-Ion Batteries
journal, June 2017

Metallic VS ₂ Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries
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Edge Effects on the Characteristics of Li Diffusion in Graphene
journal, August 2010

Nitrogen-rich hierarchically porous carbon as a high-rate anode material with ultra-stable cyclability and high capacity for capacitive sodium-ion batteries
journal, February 2019

Advances and Challenges in Metal Sulfides/Selenides for Next-Generation Rechargeable Sodium-Ion Batteries
journal, June 2017

Tin-Coated Viral Nanoforests as Sodium-Ion Battery Anodes
journal, March 2013

Defective Hard Carbon Anode for Na-Ion Batteries
journal, June 2018

Three-Dimensional Carbon-Honeycomb as Nanoporous Lithium and Sodium Deposition Scaffold
journal, August 2018

Electrospun Sb/C Fibers for a Stable and Fast Sodium-Ion Battery Anode
journal, June 2013

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Three-dimensional honeycomb carbon: Junction line distortion and novel emergent fermions
journal, January 2019

High Capacity Anode Materials for Rechargeable Sodium-Ion Batteries
journal, January 2000

Lithium-ion batteries. A look into the future
journal, January 2011

Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
journal, July 1997

Carbon nanomaterials for advanced lithium sulfur batteries
journal, April 2018

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

TiC ₃ Monolayer with High Specific Capacity for Sodium-Ion Batteries
journal, April 2018

Sodium-Ion Batteries
journal, May 2012

Nitrogen doped porous carbon fibres as anode materials for sodium ion batteries with excellent rate performance
journal, January 2014

Integrated Carbon/Red Phosphorus/Graphene Aerogel 3D Architecture via Advanced Vapor-Redistribution for High-Energy Sodium-Ion Batteries
journal, August 2016

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Highly durable organic electrode for sodium-ion batteries via a stabilized α-C radical intermediate
journal, November 2016

Direct atomic-scale confirmation of three-phase storage mechanism in Li4Ti5O12 anodes for room-temperature sodium-ion batteries
journal, May 2013

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Graphitic Carbon Materials for Advanced Sodium‐Ion Batteries
journal, September 2018

High capacity Sb2O4 thin film electrodes for rechargeable sodium battery
journal, December 2011

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

MXene-based materials for electrochemical energy storage
journal, January 2018

A cost and resource analysis of sodium-ion batteries
journal, March 2018

Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations
journal, June 2015

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

Designing high-voltage carbonyl-containing polycyclic aromatic hydrocarbon cathode materials for Li-ion batteries guided by Clar's theory
journal, January 2015