Quantenchemische Rechnungen und Synthesen stickstoffreicher Kohlenstoffnitride / Karlo Julius Robert Nolkemper ; 1. Gutachter: Prof. Dr. Thomas D. Kühne, 2. Gutachter: Jun. Prof. Dr. Lopez Salas. Paderborn, 2025
Inhalt
- Introduction
- Theoretical Framework
- Kinetically stable and highly ordered two-dimensional CN2 crystal structures
- Introduction
- Computational Methods
- Structure Search Procedure
- Density Functional Theory Calculations
- Dynamical and Thermal Stabilities
- Other Computational Details
- Results
- Conclusion
- Towards CN2: Novel Carbon Nitride Materials with Ultra-high Nitrogen Content
- Adsorption of H+ and NH4+ in Na- and H-PHI
- Introduction
- Computational details
- Creating Model Systems
- Charge distribution
- Adsorption energies for H+ and NH4+ in Na- and H-PHI
- Solvent effects
- Influence of Terminal Groups for Donor-Acceptor Carbonnitrides
- Water in (Sub)Nanopores: Wettability of C1N1
- Conclusions
- Bibliography
- Appendices
- Supplementary Information for "Kinetically stable and highly ordered two-dimensional CN2 crystal structures"
- Saddle points and barrier heights
- Illustration of Structure S3
- Convergence Test
- Coordinates in VASP format
- Supplementary Information for "Towards CN2: Novel Carbon Nitride Materials with Ultra-high Nitrogen Content of ABT-CN2"