First-principles extrapolation method for accurate CO adsorption energies on metal surfaces

Keyphrases

• Metal Surface 100%
• First-principles 100%
• Extrapolation Method 100%
• CO Adsorption Energy 100%
• Singlet-triplet Splitting 66%
• Coupled Cluster 66%
• Cluster Interaction 66%
• Density Functional Calculations 33%
• Density Functional Theory 33%
• Adsorption Sites 33%
• Linear Dependence 33%
• PtCu 33%
• CO 2 33%
• Hollow 33%
• Linear Relationship 33%
• Energy Value 33%
• Excitation Energy 33%
• Site Preference 33%
• Rh-Pd 33%
• Configuration Interaction Calculations 33%
• CO Adsorption 33%
• Pt-Pd 33%
• (111) Surface 33%
• Adsorption Properties 33%
• Configuration Interaction 33%
• Pt-Rh 33%
• Quantum Chemical Methods 33%
• Singlet-triplet Energy Gap 33%

Chemistry

• First Principle 100%
• Adsorption Energy 100%
• Density Functional Theory 66%
• Configuration Interaction 66%
• Coupled Cluster 66%
• Calorific Value 33%
• Quantum Chemistry 33%
• Singlet-Triplet Splitting 33%