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kapita

1. Adsorption and diffusion properties of calcium ions at the van der Waals interface of NbSe2-graphene 2D heterostructure for multivalent battery applications: density functional theory calculations Bandung, 27 September 2024 Muhammad Khairul Jawad (20224009) Sudarminto Senlau (20224007) DOI : 10.1088/2053-1591/ac92c8 P ublication : 30 September 2022 Jeri Berlyn D Linganay Darwin B Putungan

2. Novelty of the Research Exploration of Calcium Ions Design of 2D Heterostructure Strong Binding Energy Multi-Pathway Energy Routes High Capacity Potential

3. Research Background Advances in 2D Materials Limitations of Lithium-Ion Batteries Emergence of Multivalent-Ion Batteries Challenges in Developing Calcium-Ion Batteries Focus on Heterostructures

4. Issues Researched In The Article Calcium Ion Adsorption Energy: Calcium Ion Coverage and Repulsion Diffusion Barriers for Calcium Ions Charge Transfer Mechanisms Structural Integrity of the Heterostructure Potential for Multivalent Battery Applications

5. Research Questions How do the adsorption and diffusion properties of calcium ions at the van der Waals interface of the 2D NbSe2-graphene heterostructure affect its potential for multivalent battery applications?

6. Hypotheses from the Journal Article The journal article presents several hypotheses related to the adsorption and diffusion properties of calcium ions in the 2D NbSe2-graphene heterostructure. Here are the main hypotheses derived from this research: Hypothesis on Binding Energy Hypothesis on Ionic Mobility Hypothesis on Charge Transfer Hypothesis on Specific Energy Capacity

7. Research Purposes The primary objective of the research presented in this paper is to investigate the adsorption and diffusion properties of calcium ions at the van der Waals interface of a 2D heterostructure formed by NbSe2 and graphene. This study aims to explore the potential of this heterostructure for applications in multivalent batteries, particularly calcium-ion batteries. Here are the main objectives outlined in this research: Enhancing Energy Storage Understanding Ionic Mobility Evaluating Structural Interactions Assessing Feasibility for Multivalent Applications

8. Research Models And Methods This research employs a combination of computational models and methods to investigate the adsorption and diffusion properties of calcium ions at the van der Waals interface of the NbSe2-graphene heterostructure. Here are the main models and methods used in this study: Density Functional Theory (DFT) Projected Augmented Wave (PAW) Method Exchange-Correlation Functional Convergence Tests Brillouin Zone Sampling Adsorption Site Analysis

9. Material Properties The NbSe2-graphene heterostructure exhibits several important properties that make it a promising candidate for multivalent battery applications. Here are the main properties derived from the research: High Specific Capacity Strong Binding Energy Ionic Interactions Electron Transfer Low Diffusion Barriers Heterostructure Stability

10. Research Technique The research techniques used in this study focus on density functional theory (DFT) calculations to investigate the adsorption and diffusion properties of calcium ions at the van der Waals interface of the NbSe2-graphene heterostructure. Here are the key aspects of the research techniques: Density Functional Theory (DFT) Total Energy Calculations: Charge Transfer Analysis Diffusion Barrier Assessment Isosurface Plotting

11. Dependent Variables And Predicted Outputs In Research In the research on calcium ions at the van der Waals interface of the 2D NbSe2-graphene heterostructure, several dependent variables and outputs are predicted based on density functional theory (DFT) calculations. Here are the key points: Binding Energy Diffusion Energy Barriers Charge Transfer Specific Capacity Ionic Mobility

12. Algorithms And Software Used In The Research In the research on the adsorption and diffusion properties of calcium ions at the van der Waals interface of the 2D NbSe2-graphene heterostructure, several algorithms and software tools were used. Here are the key points: Density Functional Theory (DFT): Quantum Espresso Projected Augmented Wave (PAW) Method: Perdew -Burke- Ernzerhof (PBE) Functional Climbing Image Nudged Elastic Band (CI-NEB) Method Bader Charge Analysis:

13. Research Result The study on the adsorption and diffusion properties of calcium ions at the van der Waals interface of the 2D NbSe2-graphene heterostructure yielded several significant findings: Heterostructure Stability Binding Energy Interlayer Distance and Binding Energy Diffusion Barriers Charge Transfer and Ionic Interactions Potential for Battery Applications