三<strong>(</strong>氯异丙基<strong>)</strong>磷酸酯在蒙脱石表面吸附机理的模拟计算

三(氯异丙基)磷酸酯在蒙脱石表面吸附机理的模拟计算

刘珊珊, 兰艳花, 杨荣杰, 周智明

Simulation Calculation for Adsorption Mechanism of Tris (chloroisopropyl) Phosphate on Surface of Montmorillonite

LIU Shanshan, LAN Yanhua, YANG Rongjie, ZHOU Zhiming

表1 吸附质在Na-001和None-001表面和晶层间的吸附能

Table 1 Adsorption energy of adsorbents on the surface and crystal layers of Na-001 and None-001

System	Surface	Adsorbents	Structure	E_ads/kJ·mol^-1
NaMMT-TCPP	Na-001	TCPP	M(Na-001)T	-101.85
	None-001	TCPP	M(None-001)T	-92.39
	Interlayer	TCPP	M(Inter)T	-81.26
NaMMT-H₂O	Na-001	H₂O	M(Na-001)W	-134.74
	None-001	H₂O	M(None-001)W	-105.18
	Interlayer	H₂O	M(Inter)W	-94.15
NaMMT-TCPP-H₂O	Na-001	H₂O/TCPP	M(Na-001)TW	-139.44
	None-001	H₂O/TCPP	M(None-001)TW	-130.48
	Interlayer	H₂O/TCPP	M(Inter)TW	-94.61