A DFT Study on Adsorption Behavior of CO on Pristine and Doped B12P12 Nanocage
Density functional simulations are used to investigate the adsorption of the pollutant gas CO on the B12P12 nanocage surface. The B3LYP and M062X functionals with a 6-31g+ basis set were used to determine the HOMO and LUMO energy levels, binding
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