Table 3 Adsorption energy E ads and charge transfer Q t from adsorbed gas molecules to Ni-SWCNTs
System | D 1 (Å) | D 2 (Å) | Q t1 (e) | Q t2 (e) | E ads (eV) |
---|---|---|---|---|---|
SWCNTs/SO2 | 2.00 | \ | −0.35 | \ | −1.13 |
SWCNTs/SOF2 | 2.06 | \ | −0.06 | \ | −0.49 |
SWCNTs/SO2F2 | 2.07 | \ | −0.94 | \ | −1.93 |
SWCNTs/2SO2 | 1.97 | 2.07 | −0.24 | −0.08 | −1.50 |
SWCNTs/2SOF2 | 3.89 | 6.60 | −0.51 | −0.50 | −1.79 |
SWCNTs/2SO2F2 | 2.29 | 4.02 | 0.06 | −0.83 | −2.16 |