Theoretical prediction of metastable intermediates in the decomposition of Mg(BH ₄) ₂

Keyphrases

• Metastable Intermediates 100%
• BH 4 100%
• Density Functional Calculations 40%
• Free Energy 20%
• Thermodynamically Stable 20%
• Search Methods 20%
• Reaction Products 20%
• Monte Carlo 20%
• Stable Decomposition 20%
• Vibrational Contributions 20%
• Structure Prediction Method 20%
• Closo-boranes 20%
• Thermodynamic Reaction 20%
• Lowest-energy Structure 20%
• Decomposition Path 20%
• Borohydride 20%
• MgB2 20%
• Crystal Structure Prediction 20%
• Decomposition Products 20%
• Decomposition Pathway 20%

Chemistry

• Ground State 100%
• Enthalpy 100%
• Density Functional Theory 100%
• Borane 50%
• Borohydride 50%
• Crystal Structure 50%
• Free Energy 50%
• Structure Prediction 50%

Material Science

• Density 100%
• Crystal Structure 50%
• Structure Prediction 50%