Numerical Algorithm of Density Functional Theory to Pore size distribution Analysis Of Activated Carbon

A numerical algorithm is proposed for characterization of pore size distribution (PSD) on activated carbon by density functional theory (DFT). This algorithm has two parts. In the first part,the density profiles of adsorbate are calculated in the adsorbent pores and in the next step the PSDof adsorbent is characterized accordingly. This definition of algorithm is progress toward full clarity of DFT method. The comparison between the result of this algorithm with result of physisorption analyzer of Micromeritics company, model number ASAP 2010 and DFT PLUS Software shows similar trend

کلیدواژه ها:

Density Functional Theory ، PSD ، Activated Carbon