Adsorption of O2 on the M doped (M=Fe, Co, Al, Cu, and Zn) SiC sheets: DFT study

Adsorption of O2 on the M doped SiC sheets (M = Fe, Co, Al, Cu, and Zn) have been studied by density functional theory. We found that MSi doped SiC sheets have the higher structural stability than Mc doped SiC sheets. Compared with pure SiC sheet, MC doped SiC sheets have the larger adsorption energy to O2. When O2 molecule is adsorbed away from and on M site, the most stable adsorption structures are the CoC and CuC doped SiC sheets respectively. Density of state (DOS) of the most stable structures are calculated to investigate the adsorption process. Based on calculated results, the MC doped SiC sheets are more suitable for adsorption of O2.