Understanding the role of porosity in carbon monolayers for their use as anode material for Li-ion batteries: A first principle study
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[1] Yongfan Zhang,et al. Iron(II) Phthalocyanine Adsorbed on Defective Graphenes: A Density Functional Study , 2022, ACS omega.
[2] Zhendong Guo,et al. Two-Dimensional V2N MXene Monolayer as a High-Capacity Anode Material for Lithium-Ion Batteries and Beyond: First-Principles Calculations , 2022, ACS omega.
[3] L. E. Sansores,et al. Tailoring nanostructured materials based on γ–graphyne monolayers modified with Au heteroatoms for application in energy storage devices: A first principle study , 2022, Applied Surface Science.
[4] J. Marchetti,et al. Hydrogen storage by spillover on Ni4 cluster embedded in three vacancy graphene. A DFT and dynamics study , 2022, Journal of Physics and Chemistry of Solids.
[5] Huimin Yin,et al. 1T-MoS2 monolayer as a promising anode material for (Li/Na/Mg)-ion batteries , 2022, Applied Surface Science.
[6] I. Gates,et al. Screening MXenes for novel anode material of lithium-ion batteries with high capacity and stability: A DFT calculation , 2021 .
[7] Shuping Huang,et al. Theoretical studies of SiC van der Waals heterostructures as anodes of Li-ion batteries , 2021 .
[8] Youyong Li,et al. Theoretical study on single-side fluorinated graphene for lithium storage , 2021 .
[9] Yu Yao,et al. Biomimetic N-doped sea-urchin-structured porous carbon for the anode material of high-energy-density potassium-ion batteries , 2021 .
[10] M. Rincón,et al. Exploring the enhanced performance of Sb 2 S 3 /doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach , 2021, International Journal of Quantum Chemistry.
[11] Guoxiu Wang,et al. 2D Material‐Based Heterostructures for Rechargeable Batteries , 2021, Advanced Energy Materials.
[12] A. Majid,et al. A DFT study of bismuthene as anode material for alkali-metal (Li/Na/K)-ion batteries , 2021 .
[13] Qianwang Chen,et al. The creation of extra storage capacity in nitrogen-doped porous carbon as high-stable potassium-ion battery anodes , 2021, Carbon.
[14] Z. Tavangar,et al. A detailed study of lithium storage on γ-BNyne; computational approach , 2021 .
[15] Ansh,et al. Introduction of Near to Far Infrared Range Direct Band Gaps in Graphene: A First Principle Insight , 2021, ACS omega.
[16] Hongyu Zhang,et al. A simulation on the graphyne and its inorganic BN-like nanosheets as anode materials for Ca-ion batteries , 2021 .
[17] J. Tu,et al. Sodium-storage behavior of electron-rich element-doped amorphous carbon , 2021 .
[18] K. Abraham. How Comparable Are Sodium-Ion Batteries to Lithium-Ion Counterparts? , 2020 .
[19] M. Rincón,et al. Understanding the interaction between heteroatom-doped carbon matrix and Sb2S3 for efficient sodium-ion battery anodes. , 2020, Journal of colloid and interface science.
[20] Yan Yu,et al. Integrating Conductivity, Captivity, and Immobility Ability into N/O Dual‐Doped Porous Carbon Nanocage Anchored with CNT as an Effective Se Host for Advanced K‐Se Battery , 2020, Advanced Functional Materials.
[21] G. Rein,et al. Review—Meta-Review of Fire Safety of Lithium-Ion Batteries: Industry Challenges and Research Contributions , 2020, Journal of The Electrochemical Society.
[22] Qiang Sun,et al. Design of tetracene-based metallic 2D carbon materials for Na- and K-Ion batteries , 2020 .
[23] Hejun Li,et al. Adsorption of small hydrocarbons on pristine, N-doped and vacancy graphene by DFT study , 2020 .
[24] Shuping Huang,et al. BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li-Ion Batteries by Density Functional Calculations , 2019 .
[25] X. Zeng,et al. Graphene/antimonene/graphene heterostructure: A potential anode for sodium-ion batteries , 2019, Carbon.
[26] Jun Cheng,et al. First-principles study of alkali-metal intercalation in disordered carbon anode materials , 2019, Journal of Materials Chemistry A.
[27] S. Javadian,et al. Phosphorene and graphene flakes under the effect of external electric field as an anode material for high-performance lithium-ion batteries: A first-principles study , 2019, Computational Materials Science.
[28] L. Dai,et al. Edge-doping modulation of N, P-codoped porous carbon spheres for high-performance rechargeable Zn-air batteries , 2019, Nano Energy.
[29] Rajeev Ahuja,et al. Modelling high-performing batteries with Mxenes: The case of S-functionalized two-dimensional nitride Mxene electrode , 2019, Nano Energy.
[30] N. Dimakis,et al. Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function , 2019, Molecules.
[31] Xueliang Li,et al. Anchoring polysulfides in hierarchical porous carbon aerogel via electric-field-responsive switch for lithium sulfur battery , 2019, Electrochimica Acta.
[32] K. C. Wasalathilake,et al. Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation , 2018, Carbon.
[33] Biao Li,et al. All boron-based 2D material as anode material in Li-ion batteries , 2018, Journal of Energy Chemistry.
[34] C. V. Singh,et al. Two‐dimensional boron as an impressive lithium‐sulphur battery cathode material , 2018, Energy Storage Materials.
[35] C. V. Singh,et al. Ultrahigh Storage and Fast Diffusion of Na and K in Blue Phosphorene Anodes. , 2018, ACS applied materials & interfaces.
[36] C. V. Singh,et al. Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study. , 2018, ACS applied materials & interfaces.
[37] Stefano de Gironcoli,et al. Advanced capabilities for materials modelling with Quantum ESPRESSO , 2017, Journal of physics. Condensed matter : an Institute of Physics journal.
[38] Y. Shin,et al. MoS2@VS2 Nanocomposite as a Superior Hybrid Anode Material. , 2017, ACS applied materials & interfaces.
[39] Yutao Li,et al. Recent Progress in Graphite Intercalation Compounds for Rechargeable Metal (Li, Na, K, Al)‐Ion Batteries , 2017, Advanced science.
[40] Qiang Sun,et al. All-carbon-based porous topological semimetal for Li-ion battery anode material , 2017, Proceedings of the National Academy of Sciences.
[41] Sinan Li,et al. Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations , 2016, Theoretical Chemistry Accounts.
[42] Zhimei Sun,et al. Blue Phosphorene/MS2 (M = Nb, Ta) Heterostructures As Promising Flexible Anodes for Lithium-Ion Batteries. , 2016, ACS applied materials & interfaces.
[43] Jianzhong Wu,et al. Quantum Effects on the Capacitance of Graphene-Based Electrodes , 2015 .
[44] Zhengyan Lun,et al. Experimental and theoretical investigations of nitro-group doped porous carbon as a high performance lithium-ion battery anode , 2015 .
[45] V. Barone,et al. Hexagonal BC3: A Robust Electrode Material for Li, Na, and K Ion Batteries. , 2015, The journal of physical chemistry letters.
[46] Y. Gogotsi,et al. Ti₃C₂ MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries. , 2014, ACS applied materials & interfaces.
[47] Huanlei Wang,et al. Mesoporous nitrogen-rich carbons derived from protein for ultra-high capacity battery anodes and supercapacitors , 2013 .
[48] A. Ramasubramaniam,et al. Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure , 2012 .
[49] Tian Lu,et al. Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..
[50] Min Yu,et al. Accurate and efficient algorithm for Bader charge integration. , 2010, The Journal of chemical physics.
[51] Yoyo Hinuma,et al. Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations , 2010 .
[52] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[53] A. Hollenkamp,et al. Carbon properties and their role in supercapacitors , 2006 .
[54] G. Henkelman,et al. Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role? , 2006, The Journal of chemical physics.
[55] M. Dresselhaus,et al. Alternative energy technologies , 2001, Nature.
[56] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[57] G. Henkelman,et al. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .
[58] Andreas Savin,et al. ELF: The Electron Localization Function , 1997 .
[59] Gerbrand Ceder,et al. Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides , 1997 .
[60] K. Burke,et al. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .
[61] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[62] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[63] R. Bader,et al. Atoms in molecules , 1990 .