Accurate Binding Energies for Lithium Polysulfides and Assessment of Density Functionals for Lithium-Sulfur Battery Research

Keyphrases

• Density Functional 100%
• Atomization Energy 100%
• Binding Energy 100%
• Lithium-sulfur Batteries 100%
• Lithium Polysulfide (LiPS) 100%
• Battery Research 100%
• Relative Stability 66%
• Local Functionals 66%
• PW6B95 66%
• Computing Resources 33%
• Benchmark Dataset 33%
• Discharge Process 33%
• Stationary Point 33%
• Large Systems 33%
• CCSD(T) 33%
• Structural Details 33%
• Energy Density 33%
• Structure Optimization 33%
• Configuration Space 33%
• Relative Energy 33%
• Cc-pVDZ 33%
• Stationary Configurations 33%
• Long-term Cycling 33%
• L-method 33%
• Charging Process 33%
• HSE06 33%
• Ab Initio Molecular Dynamics 33%
• MN15 33%
• Cycling Behavior 33%
• B3LYP-D3 33%
• Fast Timing 33%

Chemistry

• Enthalpy of Atomization 100%
• Lithium 100%
• Lithium-Sulfur Battery 100%
• Binding Energy 100%
• Molecular Dynamics 33%
• CCSD 33%
• DFT-B3LYP Calculation 33%

Material Science

• Density 100%
• Lithium 100%
• Lithium-Sulfur Battery 100%
• Polysulfide 100%
• Energy Density 33%