Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling.

ABSTRACT: In this article, we couple microkinetic modelling, ab initio thermodynamics and Wulff-Kaishew construction to describe the structural variation of catalyst materials as a function of the chemical potential in the reactor. We focus specifically on experiments of catalytic partial oxidation (CPO) of methane on Rh/α-Al₂O₃. We employ a detailed structureless microkinetic model to calculate the profiles of the gaseous species molar fractions along the reactor coordinate and to select the most abundant reaction intermediates (MARIs) populating the catalyst surfaces in different zones of the reactor. Then, we calculate the most stable bulk and surface structures of the catalyst under different conditions of the reaction environment with density functional theory (DFT)

SUBMITTER: Cheula R 

PROVIDER: S-EPMC6333263 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature