First-principles assessment of the analogy between gas-phase and gas-solid reactions at graphene edges: application to CVI/CVD processes and graphene growth
Gas and solid phase interactions play a major role in industrial processes dealing with carbonaceous materials. Examples of these processes include chemical vapor infiltration or deposition process (CVI/CVD) for synthesizing carbon composites for rocket nozzles and high performance car brakes, as well black carbon, coke and soot formation/oxidation.
Despite its importance, the description of gas-solid phase interactions for carbonaceous material synthesis still needs to be systematically addressed, using suitable theoretical methods (i.e. DFT).
The goal of this thesis is to derive rate rules for reaction classes at the gas-solid interface (H-abstractions, radical additions, acetylene additions, etc.) from DFT calculations on graphene edges and higher level theoretical calculations on homologous reactions in the gas phase. The inclusion of these parameters in the CRECK kinetic framework for graphene growth will allow the optimization of industrial processes for the production of carbonaceous materials.
Duration: 12 months
Experimental activities: no
Skills: basics of chemical kinetics
Advisor: Matteo Pelucchi
People involved: Matteo Maestri, Tiziano Faravelli