Research Article

Surface Functionalization of Activated Carbon Cloth for Wastewater Perchlorate Adsorption-Integrated Molecular Modeling and Experimental Energy Analysis

Table 4

Calculated adsorption energy between surfactant and graphite surface using the GFN2-xTB methods. All values are in kcal/mol.

Molecule

TMA-20.19
BTMA-26.62
DDTMA-35.52