Table 5 The outputs and descriptors calculated by Monte Carlo simulation for adsorption of permanganate on bentonite (00–3, −112 and 111) planes.
From: Modified bentonite @ microwave for Mn(VII) removal with a simulation study
planes | Total energy kJ mol−1 | Adsorption energy kJ mol−1 | Rigid ad energy kJ mol−1 | Deformation energy kJ mol−1 | Atomistic : dEad/dNi |
|---|---|---|---|---|---|
(002) | −5.44 | −0.164 | −5.444 | −15.11 | −20.55 |
(−112) | −5.72 | −20.84 | −5.73 | −15.11 | −20.84 |
(111) | −4.19 | −19.30 | −4.19 | −15.11 | −19.30 |
