I am studying adsorption of certain gas on nanosheeet using DFT.
I have calculated the adsorption energy using Gaussian-09 simulation. Certain values are +ve and few are -ve.
Negative adsorption energy means the process is 'exothermic' and if the calculated Eads is negative, this means adsorption takes place (either physisorption or chemisorption). Rate of adsorption decreases with increasing temperature.
As suggested by Mutee Ur Rehman , Negative adsorption energy means the process is 'exothermic' and if the calculated Eads is negative, this means adsorption takes place (either physisorption or chemisorption).
Eadsorption = - = Attraction (Adsorption)
Eadsorption = + = Repulsion (No Adsorption)
To interpret the results of adsorption, how interactions should be evaluated and you can use different analyzes to interpret interactions and, validate absorption results obtained from quantum computing.
For example;
NCI analysis (Non-Covalent Interactions is a visualization index based on the density an identification of non-covalent interactions).
SAPT analysis (Symmetry-adapted perturbation theory provides a means of directly computing the non-covalent interaction between two molecules, that is, the interaction energy is determined without computing the total energy. Also, SAPT provides a decomposition of the interaction energy into physically components: electrostatic, exchange, induction, and dispersion terms).
And etc...
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