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RESEARCH PAPER · Applied Surface Science · 2020

The potential application of VS2 as an electrode material for Mg ion battery: A DFT study

Jingdong Yang, Jinxing Wang, Jinxing Wang, Xiaoyang Dong, Ling Zhu, Dewen Hou, Wen Zeng, Jingfeng Wang, Jingfeng Wang

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The potential application of VS2 as an electrode material for Mg ion battery: A DFT studyOriginalA novel rose-with-thorn ternary MoS 2 @carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance32Boosting magnesium storage in MoS 2 via a 1T phase introduction and interlayer expansion strategy: theoretical prediction and experimental verification10Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer0Intercalation of Lithium inside Bilayer Buckled Borophene: A First Principles Prospective32Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery17Investigation of Structural and Optoelectronic Properties of N-Doped Hexagonal Phases of TiO2 (TiO2-xNx) Nanoparticles with DFT Realization: OPTIMIZATION of the Band Gap and Optical Properties for Visible-Light Absorption and Photovoltaic Applications24Ab initio investigations on metal ion pre-intercalation strategy of layered V2O5 cathode for magnesium-ion batteries23First-principles prediction of layered MoO 2 and MoOSe as promising cathode materials for magnesium ion batteries7Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer2The Evaluation of Mg–Ga Compounds as Electrode Materials for Mg-Ion Batteries via Ab Initio Simulation15Exploration of the Unique Structural Chemistry of Sulfur Cathode for High‐Energy Rechargeable Beyond‐Li Batteries40A two-dimensional metallic SnB monolayer as an anode material for non-lithium-ion batteries37Encapsulating Metal-Organic-Framework Derived Nanocages into a Microcapsule for Shuttle Effect-Suppressive Lithium-Sulfur Batteries121 T-VSe2 Nanoparticles cooperated with reduced graphene oxide as a superior cathode material for rechargeable Mg-ion batteries33Recent Advancements in Chalcogenides for Electrochemical Energy Storage Applications67Core-Shell CuS@MoS 2 Cathodes for High-Performance Hybrid Mg-Li Ion Batteries11RETRACTED: Perception of Mg adsorption on the BC2N nanotube as a anode for rechargeable Mg ion batteries9First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries47Perspective of Vanadium Disulfide: A Rising Star Finds Plenty of Room in Single and Multielectron Energy Storage16Spreading the full spectrum of layer-structured compounds for kinetics-enhanced aqueous multivalent metal-ion batteries22Rational design of h‐AlC monolayer as anode material for Mg‐ion battery: A DFT study36Recent progress on cathode materials for rechargeable magnesium batteries82Self-supporting 1T-MoS2@WS2@CC composite materials for potential high-capacity sodium storage system46Progress and prospects of 2D VS2 transition metal dichalcogenides33Hydrogen Atom Adsorption-Induced Spin Reversal and Vacancies Boosting Hydrogen Evolution Reaction in Defective H-VS2 Monolayers1Study the application of nitrogenated holey graphene (C2N) nanosheets as a high-performance anode material for magnesium ion battery (MIB): DFT study25Monolayer of B3O3 as a promising material in anode of magnesium-ion batteries: A theoretical study6First-principles investigation on multi-magnesium sulfide and magnesium sulfide clusters in magnesium-sulfide batteries9Molecular engineering on a MoS 2 interlayer for high-capacity and rapid-charging aqueous ion batteries6Study Of Electronic And Optical Properties Of Bulk And Monolayer Vanadium Di-Sulfide For Energy Storage Devices3Potential use of silicon carbide monolayer as an anode in rechargeable Mg-ion batteries14Can P3S and C3S Monolayers be Used as Anode Materialsin Metal-Ion Batteries? An Answer from First-PrinciplesStudy1Development of al‐doped MgMn 2 O 4 ‐based cathode materials for magnesium ion cells3First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond2Insight into the effects of S-vacancy and O-doping in monolayer VS2 as lithium-ion battery anodes from first-principles calculations16Monolayer BGe as a promising anode material with ultrahigh specific capacity for Mg-ion batteries15Can P3S and C3S Monolayers be Used as Anode Materialsin Metal-Ion Batteries? An Answer from First-PrinciplesStudy1The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study16Simulation of Ti2N and S/Se-functionalized Ti2N electrode in ion-batteries8Optimization and Mechanistic Investigation of Electrochemical Performance and Diffusion Behavior of MgFeP 2 O 7 Prepared via Sol-Gel Method in Magnesium Batteries0Explore the feasibility of Janus 2H-VSeTe monolayer as anode material for Li ion battery15Rational design of Two-Dimensional Buckled-Hexagonal Nb2S2 monolayer as an efficient anode material for Ca-ion Batteries: A First-Principles study47The electrochemical performance and diffusion mechanism of MgFeP2O7 cathode materials prepared through a sol–gel method2Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study7NiAs-type vanadium sulfides: Topological surface and abundant electroactivity as a bi-functional material in Mg/Li batteries3V4C3 MXene: a Type‐II Nodal Line Semimetal with Potential as High‐Performing Anode Material for Mg‐Ion Battery13Can P 3 S and C 3 S monolayers be used as anode materials in metal-ion batteries? An answer from first-principles study37Computational design of nanostructured materials for battery applications1Recent advances in Zr and Hf-based MXenes and their hetero-structure as novel anode materials for Ca-ion batteries: theoretical insights from DFT approach24Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS 2 heterostructure7Nanostructured Design Cathode Materials for Magnesium-Ion Batteries25Transition metal oxides and transition metal sulfides as cathodes for magnesium-ion batteries: current status and modification strategies34Doped VS 2 as a high-performance electrode material for rechargeable Mg -ion batteries9Investigation of the structural, electronic, and optical properties of arsenic doped blue phosphorene as a promising anode material8Advancements in Vanadium Disulphide (VS2) Nanomaterials for Enhanced Energy Storage Synthesis Techniques, Electrochemical Properties, and Prospective Outcomes0Two-dimensional carbon rich titanium carbide (TiC3) as a high-capacity anode for potassium ion battery10A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries28Pristine and Ti- or Al-doped B3CN4 nanosheets as efficient anodes for Mg-ion batteries: A DFT study9New perspective on the electrodeposition of Pb, Cd and Zn in electrode modified with bismuth film: A theoretical–experimental approach1Silicene/BN heterostructure as high-performance anode material for Mg-ion batteries5Theoretical prediction of the potential of using two-dimensional V2S2 as an effective anode for alkali metal ion batteries29Recent Advances and Prospects of Chalcogenide Cathodes for Rechargeable Magnesium Batteries57Systematically evaluation of the cathodic performance of CrOBr with vacancies and partial substitutions on surface for Li metal batteries1Unlocking the potential of Mg-ion batteries: Cu2C MXene anode with ultrahigh storage and energy density with rapid Mg diffusion20Cu3VSe4 Cathode for Rechargeable Magnesium Batteries: Favorable Chemical and Electronic Structures Inducing Intercalation and Displacement Reactions16The Design of Transition Metal Sulfide Cathodes for High-Performance Magnesium-Ion Batteries58First principle calculations of Janus 2D-TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions10TiS2/VS2 heterostructures: A DFT study unveiling their potential as high-performance anodes for Li/Na/K-ion batteries16First principles study on monolayer GeTe as an anode material for multivalent ion batteries9Two-dimensional SiN3 as an auspicious divalent host for Mg/Ca-ion batteries6First-principles calculation of a 1T-VS 2 /graphene composite as a high-performance anode material for lithium- and sodium-ion batteries2Ab Initio Investigation of Graphene–Polythiophene Nanocomposite as Electrode Material for Mg-Ion Batteries: A Computational Perspective19A C2B two-dimensional monolayer with superior electrochemical performance of anode for Mg-ion batteries4First-Principles Approach to Assess the Viability of MoOPO4 as an Electrode Material for Mg-Ion Batteries2Activating Sodium Intercalation in Cation‐Deficient Fe 3 O 4 Through Mo Substitution8Exploring Sc2C and fluorinated Sc2C MXenes for high-performance Mg-ion battery anodes33Introducing a new type of boron nitride allotrope 2D monolayer high-performance anode for magnesium batteries3A DFT study for evaluation of the electrochemical performance of hydrogen boride monolayer as anode for Mg-ion battery2Adsorption and electrochemical performance in Magnesium ion batteries on AlB monolayer: A DFT study2Reassessing Electrolyte Design for Non‐Aqueous Magnesium Batteries: Atomistic Structures and Performance Optimization14Hexagonal Be X ( X : S, Te) Monolayer as Potential Electrode Material for Alkali Metal‐Ion Batteries: A DFT Perspective1Advanced BN 3 monolayer for high-rate Na/K-ion batteries and hydrogen storage0Exploring 2–1–1 MAX Phases as Anode Materials for Magnesium‐Ion Batteries: Exceptional Performance of V 2 SC0Revealing the anodic performance of Janus Mxenes (ABN, A = Sc; B = Zr, Nb, Mo) for magnesium-ion batteries: a first-principles study2Vanadium-based MBene monolayers revealed as high-capacity anode materials for bivalent metal-ion batteries: A DFT investigation0Harnessing Transition Metal Chalcogenides for Efficient Performance in Magnesium–Sulfur Battery: Synergising Experimental and Theoretical Techniques3Unveiling the Potential of Zr 2 N, Hf 2 N, and ZrHfN as Anode Materials for Magnesium-Ion Batteries: A DFT Approach2Pyrene tetraone functionalized carbonyl-rich highly extended-conjugated polyimide-linked based porous polymer as a high performance organic cathode material for Mg-ion batteries1Computational design of a metallic VS2/N-doped graphene nanocomposite anode for multivalent metal-ion batteries1Graphene-like BeN3 monolayer as an advanced anode material for Mg-ion batteries: Density functional theory study1Tuning the electronic and electrochemical properties of 2D SiC by defect insertion for next-generation metal-ion battery anodes: first principles prediction0Two-dimensional metallic Si2BC as a promising and high-performance anode material for magnesium-ion batteries: A DFT study2Designing high-performance ScVNX2 double transition-metal MXenes for advanced multimetal-ion energy storage1Growth of VS2/rGO nanocomposite for high-performance field electron emitter0Comparative DFT and AIMD investigation of Janus YSSe, ZrSSe, and NbSSe monolayers as anode materials for high-performance calcium-ion batteries1Comparative Study of 2D Nb 2 B-MBene and Nb 2 C-MXene as Promising Anode Materials for Mg-Ion Batteries1Vanadium-based MBene (VB2 and V2B2) monolayers revealed as high-capacity anode materials for bivalent metal-ion batteries: A density functional theory investigation3Ab initio investigation of a janus MoSSe monolayer with high anode capacity for magnesium-ion batteries0

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  1. A novel rose-with-thorn ternary MoS 2 @carbon@polyaniline nanocomposite as a rechargeable magnesium battery cathode displaying stable capacity and low-temperature performance

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  2. Boosting magnesium storage in MoS 2 via a 1T phase introduction and interlayer expansion strategy: theoretical prediction and experimental verification

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  3. Adsorption and Diffusion of Magnesium on Nitrogen Doped Mo2C Monolayer

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  4. Intercalation of Lithium inside Bilayer Buckled Borophene: A First Principles Prospective

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  5. Exploring the Full Potential of Functional Si2BN Nanoribbons As Highly Reversible Anode Materials for Mg-Ion Battery

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  6. Investigation of Structural and Optoelectronic Properties of N-Doped Hexagonal Phases of TiO2 (TiO2-xNx) Nanoparticles with DFT Realization: OPTIMIZATION of the Band Gap and Optical Properties for Visible-Light Absorption and Photovoltaic Applications

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  7. Ab initio investigations on metal ion pre-intercalation strategy of layered V2O5 cathode for magnesium-ion batteries

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  8. First-principles prediction of layered MoO 2 and MoOSe as promising cathode materials for magnesium ion batteries

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  9. Adsorption and diffusion of magnesium on nitrogen-doped Mo2C monolayer

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  10. The Evaluation of Mg–Ga Compounds as Electrode Materials for Mg-Ion Batteries via Ab Initio Simulation

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  11. Exploration of the Unique Structural Chemistry of Sulfur Cathode for High‐Energy Rechargeable Beyond‐Li Batteries

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  12. A two-dimensional metallic SnB monolayer as an anode material for non-lithium-ion batteries

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  13. Encapsulating Metal-Organic-Framework Derived Nanocages into a Microcapsule for Shuttle Effect-Suppressive Lithium-Sulfur Batteries

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  14. 1 T-VSe2 Nanoparticles cooperated with reduced graphene oxide as a superior cathode material for rechargeable Mg-ion batteries

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  15. Recent Advancements in Chalcogenides for Electrochemical Energy Storage Applications

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  16. Core-Shell CuS@MoS 2 Cathodes for High-Performance Hybrid Mg-Li Ion Batteries

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  17. RETRACTED: Perception of Mg adsorption on the BC2N nanotube as a anode for rechargeable Mg ion batteries

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  18. First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries

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  19. Perspective of Vanadium Disulfide: A Rising Star Finds Plenty of Room in Single and Multielectron Energy Storage

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  20. Spreading the full spectrum of layer-structured compounds for kinetics-enhanced aqueous multivalent metal-ion batteries

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  21. Rational design of h‐AlC monolayer as anode material for Mg‐ion battery: A DFT study

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  22. Recent progress on cathode materials for rechargeable magnesium batteries

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  26. Study the application of nitrogenated holey graphene (C2N) nanosheets as a high-performance anode material for magnesium ion battery (MIB): DFT study

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  33. Development of al‐doped MgMn 2 O 4 ‐based cathode materials for magnesium ion cells

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  34. First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond

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  35. Insight into the effects of S-vacancy and O-doping in monolayer VS2 as lithium-ion battery anodes from first-principles calculations

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  36. Monolayer BGe as a promising anode material with ultrahigh specific capacity for Mg-ion batteries

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  37. Can P3S and C3S Monolayers be Used as Anode Materialsin Metal-Ion Batteries? An Answer from First-PrinciplesStudy

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  38. The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study

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  40. Optimization and Mechanistic Investigation of Electrochemical Performance and Diffusion Behavior of MgFeP 2 O 7 Prepared via Sol-Gel Method in Magnesium Batteries

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  41. Explore the feasibility of Janus 2H-VSeTe monolayer as anode material for Li ion battery

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  42. Rational design of Two-Dimensional Buckled-Hexagonal Nb2S2 monolayer as an efficient anode material for Ca-ion Batteries: A First-Principles study

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  43. The electrochemical performance and diffusion mechanism of MgFeP2O7 cathode materials prepared through a sol–gel method

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  44. Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study

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  45. NiAs-type vanadium sulfides: Topological surface and abundant electroactivity as a bi-functional material in Mg/Li batteries

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  46. V4C3 MXene: a Type‐II Nodal Line Semimetal with Potential as High‐Performing Anode Material for Mg‐Ion Battery

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  47. Can P 3 S and C 3 S monolayers be used as anode materials in metal-ion batteries? An answer from first-principles study

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  48. Computational design of nanostructured materials for battery applications

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  49. Recent advances in Zr and Hf-based MXenes and their hetero-structure as novel anode materials for Ca-ion batteries: theoretical insights from DFT approach

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  50. Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS 2 heterostructure

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