Sorption Mechanisms and Enhancement of Selected Organochlorine Pollutants in Water on Zeolites

Table 4

Effect of Al doping on Mulliken charge distribution.

HCB (before adsorption)		Al-doped CLO cluster before adsorption		Al-doped CLO-HCB after adsorption
C	0.6	Ga	1.281	Ga	1.19
C	0.6	Al	1.157	Al	1.229
C	0.6	O	−0.717	O	−0.633
C	0.6	O	−0.722	O	−0.613
C	0.6	O	−0.674	O	−0.644
C	0.6	O	−0.686	O	−0.6
Cl	−0.6	O	−0.673	O	−0.649
Cl	−0.6	O	−0.654	O	−0.635
Cl	−0.6	O	−0.691	O	−0.609
Cl	−0.6	Ga	1.246	Ga	1.123
Cl	−0.6	P	1.506	P	1.194
Cl	−0.6	O	−0.713	O	−0.673
		O	−0.677	O	−0.609
		O	−0.684	O	−0.607
		O	−0.733	O	−0.661
		O	−0.713	O	−0.588
		O	−0.647	O	−0.602
		O	−0.677	O	−0.645
		P	1.516	P	1.174
		P	1.511	P	1.174
		Ga	1.273	Ga	1.119
		O	−0.643	O	−0.602
		O	−0.717	O	−0.611
		O	−0.682	O	−0.6
		O	−0.651	O	−0.595
		O	−0.719	O	−0.635
		Ga	1.289	Ga	1.111
				C	−0.001
				C	0.001
				C	0.00
				C	−0.009
				C	−0.036
				C	0.002
				Cl	0.072
				Cl	0.031
				Cl	0.033
				Cl	0.028
				Cl	0.024
				Cl	0.028