First-principles prediction of high-capacity, thermodynamically reversible hydrogen storage reactions based on (NH₄)₂B ₁₂H₁₂

Keyphrases

• Reaction-based 100%
• High Capacity 100%
• First-principle Prediction 100%
• Reaction Sequence 100%
• Hydrides 100%
• Reversible Hydrogen Storage 100%
• Reversible Storage 100%
• Single Crystal 50%
• Hydrogen Storage 50%
• Thermodynamics 50%
• Single Material 50%
• Storage Capacity 50%
• Ammonium 50%
• Linear Programming 50%
• Grand Canonical 50%
• Density Functional Theory (DFT) Calculations 50%
• Decomposition Reaction 50%
• Gravimetric Capacity 50%
• Reaction Enthalpy 50%
• Two-phase Reaction 50%
• Volumetric Density 50%
• Complex Hydrides 50%

Chemistry

• First Principle 100%
• Hydrogen 100%
• Single Crystalline Solid 25%
• Reaction Step 25%
• Chemical Decomposition 25%
• Reaction Enthalpy 25%
• Gravimetric Analysis 25%

Material Science

• Hydride 100%
• Density 66%
• Chemical Decomposition 33%
• Single Crystal 33%