Adsorption of methanol, formaldehyde and formic acid on the Si(100)-2 × 1 surface: A computational study

Keyphrases

• Methanol 100%
• Adsorption 100%
• Formaldehyde 100%
• Si(111) 100%
• Formic Acid 100%
• Computational Study 100%
• Surface Species 100%
• Si(100) Surface 100%
• Dissociative Adsorption 50%
• Chemisorption 50%
• Dissociation 25%
• Formate 25%
• Vibrational Frequencies 25%
• Transition State 25%
• Model Calculation 25%
• Carbonyl Group 25%
• Adatoms 25%
• Chemisorbed 25%
• Barrier-free 25%
• Cycloaddition 25%
• Density Functional 25%
• Functional Clusters 25%
• Cluster Model 25%
• First-principles 25%
• Exothermicity 25%
• H-surfaces 25%
• C1 Compounds 25%
• ONIOM Calculations 25%
• Unidentate 25%

Chemistry

• Methanol 100%
• Formic Acid 100%
• 100-2 100%
• Chemisorption 66%
• formation 66%
• Vibrational Frequency 33%
• Transition State 33%
• Dissociative Adsorption 33%
• Cluster Model 33%
• First Principle 33%
• Formate 33%
• Carbonyl Group 33%
• Dissociative Chemisorption 33%
• Cycloaddition 33%
• dimer 33%
• Adatoms 33%

Chemical Engineering

• Methanol 100%
• Formic Acid 100%
• Chemisorption 100%
• Dimer 33%