Table 1 Adsorption energy, fraction of electron transfer, and adsorption distances for the interaction of the studied gases with PClH material computed at the M062X(D3BJ) and DSD-PBEP86/cc-pVTZ level.

From: RETRACTED ARTICLE: High throughput computations of the effective removal of liquified gases by novel perchlorate hybrid material

Parameter

CO2@PCl

COCl2@PClH

H2S@PClH

SO2@PClH

NO2 @PClH

M062X(D3BJ)

 Ead (kcal/mol)

 − 1.92

 − 7.22

 − 6.86

 − 11.79

 − 3.75

 Ead(eV)

 − 0.07

 − 0.27

 − 0.25

 − 0.43

 − 0.14

 ∆N

 − 4.68

 − 2.17

3.30

 − 6.19

 − 1.04

 d(Å)

3.07

1.52

3.72

3.56

1.45

DSD-PBEP86

 Ead (kcal/mol)

 − 4.42

 − 12.13

 − 8.05

 − 18.43

 − 4.17

 Ead(eV)

 − 0.16

 − 0.45

 − 0.29

 − 0.68

 − 0.15

  1. N: B: Adsorption energy values are all in kcal/mol.
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