Effect of N-Containing Functional Groups on CO₂ Adsorption of Carbonaceous Materials: A Density Functional Theory Approach

Engineering & Materials Science

• Density functional theory 97%
• Functional groups 86%
• Adsorption 63%
• Pyridine 53%
• Carbon 33%
• Orbital calculations 21%
• Fermi level 18%
• DOS 15%
• Hydrogen bonds 15%
• Surface chemistry 14%
• Charge transfer 14%
• Adsorbents 13%
• Acids 9%

Physics & Astronomy

• carbonaceous materials 100%
• density functional theory 50%
• adsorption 50%
• pyridines 41%
• carbon 29%
• interactions 21%
• functionals 20%
• adsorbents 13%
• surface reactions 11%
• acids 9%
• charge transfer 9%
• chemistry 9%
• orbitals 7%
• hydrogen 6%
• shift 6%
• energy 6%

Chemical Compounds

• Pyridone 64%
• Adsorption Energy 34%
• Adsorption 32%
• Pyridine 23%
• Carbon Atom 23%
• Fermi Level 18%
• Frontier Orbital 17%
• Surface 15%
• Heterogeneity 15%
• Surface Chemistry 15%
• Bond Length 14%
• Dihedral Angle 13%
• Adsorbent 12%
• Charge Transfer 11%
• Amount 7%