Post-combustion carbon dioxide capture: DFT study with the transition metal-doped SiC surface

KÜÇÜK H., GENÇ A. E., Vurucu E. G.

Inorganic Chemistry Communications, cilt.188, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 188
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.inoche.2026.116490
  • Dergi Adı: Inorganic Chemistry Communications
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, DIALNET
  • Anahtar Kelimeler: Adsorption, Carbon dioxide separation, DFT, Post-combustion capture, SiC, Transition metal doping
  • Gazi Üniversitesi Adresli: Evet

Özet

Carbon dioxide released from the Post-Combustion Capture (PCC) causes the world's temperature to increase by trapping more sunlight in the atmosphere. SiC (silicon carbide) nanostructures have attracted significant attention due to their superior stability, strong thermal conductivity, and wide bandgap semiconductivity. In this study, 3d transition metals are doped on a SiC surface using DFT in various configurations. The stable structures are selected based on specific criteria, and their electronic properties are then examined. Among the main products (N2, CO2, H2O) after fossil fuel combustion, the carbon dioxide (CO2) molecule has the smallest adsorption energy with reference to the N2 and H2O molecules on a Cu atom on the top of the C on SiC layer. Moreover, the CO2 molecule is easily displaced by its competitor, the H2O molecule, while it tends to bind to the surface through Hydrogen bonding or dispersion forces after H2O has dominated the active site. Ultimately, the Cu-SiC-T layer is considered the most promising layer, as it adsorbs H2O and N2 through chemical bonds and repels CO2 from the surface due to weaker van der Waals interactions. Therefore, this layer can separate PCC products and be used to form a pure CO2 flow for subsequent operations, such as conversion, utilization, or storage.