This paper reports the molecular simulation of catalytic adsorption of the model compounds (simulated fatty acid and methanol) via the density functional theory (DFT) approach. The catalyst was prepared from an improved clean wet process using phosphorous rock as the raw materials. The adsorptions of the model compounds on the catalyst were simulated. The associated energies during adsorption were calculated. The proposed the detailed simulation offers great details of molecular adsorptions of the model compounds on the created crystallite lattice surface during adsorption.
|Journal||Journal of Physics: Conference Series|
|Publication status||Published - 25 Oct 2021|
|Event||4th International Conference on Material Strength and Applied Mechanics, MSAM 2021 - Macau, Virtual, China|
Duration: 16 Aug 2021 → 19 Aug 2021
ASJC Scopus subject areas
- Physics and Astronomy (all)