Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation

<table class="table-group" id="tab1"><tr><td><table class="table"><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left" rowspan="2"> </td><td class="align_center" colspan="2">Adsorption energy (kJ/mol)</td><td class="align_center" rowspan="2">Deformation energy (kJ/mol)</td></tr><tr class="thead"><td class="align_center">DFT</td><td class="align_center">AIMD</td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left">MB/PANI-EB</td><td class="align_center">−9.92</td><td class="align_center">−8.17</td><td class="align_center">−0.54</td></tr><tr><td class="align_left">MB/PANI-ES</td><td class="align_center">−8.45</td><td class="align_center">−7.91</td><td class="align_center">−0.39</td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>DFT and AIMD adsorption energies (<i>E</i><sub>ads</sub>) of MB on PANI-EB and PANI-ES as well as their deformation energies.</div>

International Journal of Chemical Engineering

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Table 1

Table 1: Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation 

Table 1 | Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation 