Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si(100) Surface Carbonization by Acetylene for High Power Devices.The Si(100) surface carbonization mechanisms by acetylene are explored using density functional theory calculations combined with microkinetic simulations. 
Density Functional Theory
Combined Density Functional Theory and Microkinetics Study to Predict Optimum Operating Conditions of Si(100) Surface Carbonization by Acetylene for High Power Devices.The Si(100) surface carbonization mechanisms by acetylene are explored using density functional theory calculations combined with microkinetic simulations.  Microkinetics simulations are further used to examine the optimal reaction conditions for obtaining a single-crystalline silicon carbide (SiC). 
Microkinetics