Adsorption of fatty acid and methanol via calcium sulfate-based catalyst using a density functional theory approach

Y. Sun, J. Hu, H. Jin, G. Yang, J. He

Research output: Journal PublicationConference articlepeer-review

Abstract

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.

Original languageEnglish
Article number012016
JournalJournal of Physics: Conference Series
Volume2047
Issue number1
DOIs
Publication statusPublished - 25 Oct 2021
Event4th International Conference on Material Strength and Applied Mechanics, MSAM 2021 - Macau, Virtual, China
Duration: 16 Aug 202119 Aug 2021

ASJC Scopus subject areas

  • General Physics and Astronomy

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